(4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone;2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-cyclopentyl-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-pyrrolidin-3-yl]-1,3-thiazol-2-amine;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]-(4-nitrophenyl)methanone;cyclopentanamine;4-nitrobenzoyl chloride;prop-2-enoyl chloride

C₁₀₁H₁₂₈BrCl₂N₂₁O₁₃S₁₀ — CID 163572975

About (4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone;2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-cyclopentyl-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-pyrrolidin-3-yl]-1,3-thiazol-2-amine;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]-(4-nitrophenyl)methanone;cyclopentanamine;4-nitrobenzoyl chloride;prop-2-enoyl chloride

(4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone;2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-cyclopentyl-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-pyrrolidin-3-yl]-1,3-thiazol-2-amine;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]-(4-nitrophenyl)methanone;cyclopentanamine;4-nitrobenzoyl chloride;prop-2-enoyl chloride (PubChem CID 163572975) has the molecular formula C₁₀₁H₁₂₈BrCl₂N₂₁O₁₃S₁₀ and a molecular weight of 2315.75 g/mol. Its IUPAC name is (4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone;2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-cyclopentyl-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-pyrrolidin-3-yl]-1,3-thiazol-2-amine;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]-(4-nitrophenyl)methanone;cyclopentanamine;4-nitrobenzoyl chloride;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: (4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone;2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-cyclopentyl-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-pyrrolidin-3-yl]-1,3-thiazol-2-amine;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]-(4-nitrophenyl)methanone;cyclopentanamine;4-nitrobenzoyl chloride;prop-2-enoyl chloride
• PubChem CID: 163572975
• Molecular Formula: C₁₀₁H₁₂₈BrCl₂N₂₁O₁₃S₁₀
• Molecular Weight: 2315.75 g/mol
• Exact Mass: 2311.58
• IUPAC Name: (4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone;2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-cyclopentyl-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-pyrrolidin-3-yl]-1,3-thiazol-2-amine;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]-(4-nitrophenyl)methanone;cyclopentanamine;4-nitrobenzoyl chloride;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.CC(C)(C)c1cnc(CSc2cnc(Br)s2)o1.CC(C)(C)c1cnc(CSc2cnc(NC3CCCC3)s2)o1.CC(C)(C)c1cnc(CSc2cnc(N[C@@H]3CCN(C(=O)c4ccc(N)cc4)C3)s2)o1.CC(C)(C)c1cnc(CSc2cnc(N[C@@H]3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)C3)s2)o1.CC(C)(C)c1cnc(CSc2cnc(N[C@@H]3CCNC3)s2)o1.NC1CCCC1.O=C(Cl)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H25N5O4S2.C22H27N5O2S2.C16H23N3OS2.C15H22N4OS2.C11H13BrN2OS2.C7H4ClNO3.C5H11N.C3H3ClO/c1-22(2,3)17-10-23-18(31-17)13-32-19-11-24-21(33-19)25-15-8-9-26(12-15)20(28)14-4-6-16(7-5-14)27(29)30;1-22(2,3)17-10-24-18(29-17)13-30-19-11-25-21(31-19)26-16-8-9-27(12-16)20(28)14-4-6-15(23)7-5-14;1-16(2,3)12-8-17-13(20-12)10-21-14-9-18-15(22-14)19-11-6-4-5-7-11;1-15(2,3)11-7-17-12(20-11)9-21-13-8-18-14(22-13)19-10-4-5-16-6-10;1-11(2,3)7-4-13-8(15-7)6-16-9-5-14-10(12)17-9;8-7(10)5-1-3-6(4-2-5)9(11)12;6-5-3-1-2-4-5;1-2-3(4)5/h4-7,10-11,15H,8-9,12-13H2,1-3H3,(H,24,25);4-7,10-11,16H,8-9,12-13,23H2,1-3H3,(H,25,26);8-9,11H,4-7,10H2,1-3H3,(H,18,19);7-8,10,16H,4-6,9H2,1-3H3,(H,18,19);4-5H,6H2,1-3H3;1-4H;5H,1-4,6H2;2H,1H2/t15-;16-;;10-;;;;/m11.1..../s1
• InChIKey: GAYVQDCLFDVCHC-LQZWIKRJSA-N
• XLogP: 26.44
• TPSA: 467.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 29
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2315.75
LogP ≤ 5	26.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone;2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-cyclopentyl-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-pyrrolidin-3-yl]-1,3-thiazol-2-amine;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]-(4-nitrophenyl)methanone;cyclopentanamine;4-nitrobenzoyl chloride;prop-2-enoyl chloride?

The IUPAC name of (4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone;2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-cyclopentyl-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-pyrrolidin-3-yl]-1,3-thiazol-2-amine;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]-(4-nitrophenyl)methanone;cyclopentanamine;4-nitrobenzoyl chloride;prop-2-enoyl chloride (CID 163572975) is (4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone;2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-cyclopentyl-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-pyrrolidin-3-yl]-1,3-thiazol-2-amine;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]-(4-nitrophenyl)methanone;cyclopentanamine;4-nitrobenzoyl chloride;prop-2-enoyl chloride.

What is the SMILES notation for (4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone;2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-cyclopentyl-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-pyrrolidin-3-yl]-1,3-thiazol-2-amine;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]-(4-nitrophenyl)methanone;cyclopentanamine;4-nitrobenzoyl chloride;prop-2-enoyl chloride?

The canonical SMILES for (4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone;2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-cyclopentyl-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-pyrrolidin-3-yl]-1,3-thiazol-2-amine;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]-(4-nitrophenyl)methanone;cyclopentanamine;4-nitrobenzoyl chloride;prop-2-enoyl chloride is C=CC(=O)Cl.CC(C)(C)c1cnc(CSc2cnc(Br)s2)o1.CC(C)(C)c1cnc(CSc2cnc(NC3CCCC3)s2)o1.CC(C)(C)c1cnc(CSc2cnc(N[C@@H]3CCN(C(=O)c4ccc(N)cc4)C3)s2)o1.CC(C)(C)c1cnc(CSc2cnc(N[C@@H]3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)C3)s2)o1.CC(C)(C)c1cnc(CSc2cnc(N[C@@H]3CCNC3)s2)o1.NC1CCCC1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone;2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-cyclopentyl-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-pyrrolidin-3-yl]-1,3-thiazol-2-amine;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]-(4-nitrophenyl)methanone;cyclopentanamine;4-nitrobenzoyl chloride;prop-2-enoyl chloride?

The InChIKey is GAYVQDCLFDVCHC-LQZWIKRJSA-N. The full InChI is InChI=1S/C22H25N5O4S2.C22H27N5O2S2.C16H23N3OS2.C15H22N4OS2.C11H13BrN2OS2.C7H4ClNO3.C5H11N.C3H3ClO/c1-22(2,3)17-10-23-18(31-17)13-32-19-11-24-21(33-19)25-15-8-9-26(12-15)20(28)14-4-6-16(7-5-14)27(29)30;1-22(2,3)17-10-24-18(29-17)13-30-19-11-25-21(31-19)26-16-8-9-27(12-16)20(28)14-4-6-15(23)7-5-14;1-16(2,3)12-8-17-13(20-12)10-21-14-9-18-15(22-14)19-11-6-4-5-7-11;1-15(2,3)11-7-17-12(20-11)9-21-13-8-18-14(22-13)19-10-4-5-16-6-10;1-11(2,3)7-4-13-8(15-7)6-16-9-5-14-10(12)17-9;8-7(10)5-1-3-6(4-2-5)9(11)12;6-5-3-1-2-4-5;1-2-3(4)5/h4-7,10-11,15H,8-9,12-13H2,1-3H3,(H,24,25);4-7,10-11,16H,8-9,12-13,23H2,1-3H3,(H,25,26);8-9,11H,4-7,10H2,1-3H3,(H,18,19);7-8,10,16H,4-6,9H2,1-3H3,(H,18,19);4-5H,6H2,1-3H3;1-4H;5H,1-4,6H2;2H,1H2/t15-;16-;;10-;;;;/m11.1..../s1.

What are the key properties of (4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone;2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-cyclopentyl-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-pyrrolidin-3-yl]-1,3-thiazol-2-amine;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]-(4-nitrophenyl)methanone;cyclopentanamine;4-nitrobenzoyl chloride;prop-2-enoyl chloride?

(4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone;2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-cyclopentyl-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-pyrrolidin-3-yl]-1,3-thiazol-2-amine;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]-(4-nitrophenyl)methanone;cyclopentanamine;4-nitrobenzoyl chloride;prop-2-enoyl chloride has a molecular weight of 2315.75 g/mol, XLogP of 26.44, 29 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone;2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-cyclopentyl-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-pyrrolidin-3-yl]-1,3-thiazol-2-amine;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]-(4-nitrophenyl)methanone;cyclopentanamine;4-nitrobenzoyl chloride;prop-2-enoyl chloride is sourced from PubChem (CID 163572975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163572975 — identifiers, structure, computed properties (public domain)

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