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

C26H29ClN4O4S — CID 118468680

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

N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2-cyclopropyl-4-pyridinyl)-1,3-thiazole-2-carboxamide (PubChem CID 118468680) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2-cyclopropyl-4-pyridinyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2-cyclopropyl-4-pyridinyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 118468680
• Molecular Formula: C26H29ClN4O4S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.16
• IUPAC Name: N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2-cyclopropyl-4-pyridinyl)-1,3-thiazole-2-carboxamide
• SMILES: O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ncc(-c2ccnc(C3CC3)c2)s1
• InChI: InChI=1S/C26H29ClN4O4S/c27-17-12-31(22-19(32)13-35-23(17)22)26(34)21(15-4-2-1-3-5-15)30-24(33)25-29-11-20(36-25)16-8-9-28-18(10-16)14-6-7-14/h8-11,14-15,17,21-23H,1-7,12-13H2,(H,30,33)/t17-,21-,22+,23+/m0/s1
• InChIKey: JPTCTVGEINKTLG-AIZKBTNYSA-N
• XLogP: 3.55
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	3.55
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-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2-cyclopropyl-4-pyridinyl)-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2-cyclopropyl-4-pyridinyl)-1,3-thiazole-2-carboxamide (CID 118468680) is N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2-cyclopropyl-4-pyridinyl)-1,3-thiazole-2-carboxamide.

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

The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2-cyclopropyl-4-pyridinyl)-1,3-thiazole-2-carboxamide is O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ncc(-c2ccnc(C3CC3)c2)s1.

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

The InChIKey is JPTCTVGEINKTLG-AIZKBTNYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c27-17-12-31(22-19(32)13-35-23(17)22)26(34)21(15-4-2-1-3-5-15)30-24(33)25-29-11-20(36-25)16-8-9-28-18(10-16)14-6-7-14/h8-11,14-15,17,21-23H,1-7,12-13H2,(H,30,33)/t17-,21-,22+,23+/m0/s1.

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

N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2-cyclopropyl-4-pyridinyl)-1,3-thiazole-2-carboxamide has a molecular weight of 529.06 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2-cyclopropyl-4-pyridinyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118468680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).