N-[4-(2-aminoethoxy)-6-methyl-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;prop-2-enoyl chloride

C76H96ClN15O12S3 — CID 167536685

About N-[4-(2-aminoethoxy)-6-methyl-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;prop-2-enoyl chloride

N-[4-(2-aminoethoxy)-6-methyl-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;prop-2-enoyl chloride (PubChem CID 167536685) has the molecular formula C76H96ClN15O12S3 and a molecular weight of 1543.35 g/mol. Its IUPAC name is N-[4-(2-aminoethoxy)-6-methyl-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: N-[4-(2-aminoethoxy)-6-methyl-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;prop-2-enoyl chloride
• PubChem CID: 167536685
• Molecular Formula: C76H96ClN15O12S3
• Molecular Weight: 1543.35 g/mol
• Exact Mass: 1541.62
• IUPAC Name: N-[4-(2-aminoethoxy)-6-methyl-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.CN[C@@H](C)C(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1.C[C@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1cc(OCCN)cc(Nc2ncc(-c3ccccc3)s2)n1.Cc1cc(OCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1
• InChI: InChI=1S/C26H33N5O4S.C21H25N5O2S.C17H18N4OS.C9H17NO4.C3H3ClO/c1-17-14-20(34-13-12-27-23(32)18(2)31(6)25(33)35-26(3,4)5)15-22(29-17)30-24-28-16-21(36-24)19-10-8-7-9-11-19;1-14-11-17(28-10-9-23-20(27)15(2)22-3)12-19(25-14)26-21-24-13-18(29-21)16-7-5-4-6-8-16;1-12-9-14(22-8-7-18)10-16(20-12)21-17-19-11-15(23-17)13-5-3-2-4-6-13;1-6(7(11)12)10(5)8(13)14-9(2,3)4;1-2-3(4)5/h7-11,14-16,18H,12-13H2,1-6H3,(H,27,32)(H,28,29,30);4-8,11-13,15,22H,9-10H2,1-3H3,(H,23,27)(H,24,25,26);2-6,9-11H,7-8,18H2,1H3,(H,19,20,21);6H,1-5H3,(H,11,12);2H,1H2/t18-;15-;;6-;/m00.1./s1
• InChIKey: AQLRKSSKMXPLMD-JCUUVUSCSA-N
• XLogP: 14.23
• TPSA: 350.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1543.35
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminoethoxy)-6-methyl-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;prop-2-enoyl chloride?

The IUPAC name of N-[4-(2-aminoethoxy)-6-methyl-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;prop-2-enoyl chloride (CID 167536685) is N-[4-(2-aminoethoxy)-6-methyl-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;prop-2-enoyl chloride.

What is the SMILES notation for N-[4-(2-aminoethoxy)-6-methyl-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;prop-2-enoyl chloride?

The canonical SMILES for N-[4-(2-aminoethoxy)-6-methyl-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;prop-2-enoyl chloride is C=CC(=O)Cl.CN[C@@H](C)C(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1.C[C@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1cc(OCCN)cc(Nc2ncc(-c3ccccc3)s2)n1.Cc1cc(OCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1.

What is the InChIKey of N-[4-(2-aminoethoxy)-6-methyl-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;prop-2-enoyl chloride?

The InChIKey is AQLRKSSKMXPLMD-JCUUVUSCSA-N. The full InChI is InChI=1S/C26H33N5O4S.C21H25N5O2S.C17H18N4OS.C9H17NO4.C3H3ClO/c1-17-14-20(34-13-12-27-23(32)18(2)31(6)25(33)35-26(3,4)5)15-22(29-17)30-24-28-16-21(36-24)19-10-8-7-9-11-19;1-14-11-17(28-10-9-23-20(27)15(2)22-3)12-19(25-14)26-21-24-13-18(29-21)16-7-5-4-6-8-16;1-12-9-14(22-8-7-18)10-16(20-12)21-17-19-11-15(23-17)13-5-3-2-4-6-13;1-6(7(11)12)10(5)8(13)14-9(2,3)4;1-2-3(4)5/h7-11,14-16,18H,12-13H2,1-6H3,(H,27,32)(H,28,29,30);4-8,11-13,15,22H,9-10H2,1-3H3,(H,23,27)(H,24,25,26);2-6,9-11H,7-8,18H2,1H3,(H,19,20,21);6H,1-5H3,(H,11,12);2H,1H2/t18-;15-;;6-;/m00.1./s1.

What are the key properties of N-[4-(2-aminoethoxy)-6-methyl-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;prop-2-enoyl chloride?

N-[4-(2-aminoethoxy)-6-methyl-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;prop-2-enoyl chloride has a molecular weight of 1543.35 g/mol, XLogP of 14.23, 27 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-aminoethoxy)-6-methyl-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;prop-2-enoyl chloride is sourced from PubChem (CID 167536685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).