N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(3-fluoro-4-pyridinyl)-1,3-thiazole-2-carboxamide

C23H24ClFN4O4S — CID 130316774

About N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(3-fluoro-4-pyridinyl)-1,3-thiazole-2-carboxamide

N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(3-fluoro-4-pyridinyl)-1,3-thiazole-2-carboxamide (PubChem CID 130316774) has the molecular formula C23H24ClFN4O4S and a molecular weight of 506.99 g/mol. Its IUPAC name is N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(3-fluoro-4-pyridinyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(3-fluoro-4-pyridinyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 130316774
• Molecular Formula: C23H24ClFN4O4S
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(3-fluoro-4-pyridinyl)-1,3-thiazole-2-carboxamide
• SMILES: O=C(NC(C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ncc(-c2ccncc2F)s1
• InChI: InChI=1S/C23H24ClFN4O4S/c24-14-10-29(19-16(30)11-33-20(14)19)23(32)18(12-4-2-1-3-5-12)28-21(31)22-27-9-17(34-22)13-6-7-26-8-15(13)25/h6-9,12,14,18-20H,1-5,10-11H2,(H,28,31)/t14-,18?,19+,20+/m0/s1
• InChIKey: DNKACFADGVUWHV-TZKJUKGZSA-N
• XLogP: 2.81
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(3-fluoro-4-pyridinyl)-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(3-fluoro-4-pyridinyl)-1,3-thiazole-2-carboxamide (CID 130316774) is N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(3-fluoro-4-pyridinyl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(3-fluoro-4-pyridinyl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(3-fluoro-4-pyridinyl)-1,3-thiazole-2-carboxamide is O=C(NC(C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ncc(-c2ccncc2F)s1.

What is the InChIKey of N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(3-fluoro-4-pyridinyl)-1,3-thiazole-2-carboxamide?

The InChIKey is DNKACFADGVUWHV-TZKJUKGZSA-N. The full InChI is InChI=1S/C23H24ClFN4O4S/c24-14-10-29(19-16(30)11-33-20(14)19)23(32)18(12-4-2-1-3-5-12)28-21(31)22-27-9-17(34-22)13-6-7-26-8-15(13)25/h6-9,12,14,18-20H,1-5,10-11H2,(H,28,31)/t14-,18?,19+,20+/m0/s1.

What are the key properties of N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(3-fluoro-4-pyridinyl)-1,3-thiazole-2-carboxamide?

N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(3-fluoro-4-pyridinyl)-1,3-thiazole-2-carboxamide has a molecular weight of 506.99 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(3-fluoro-4-pyridinyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 130316774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).