2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide

C26H28F5N5O4S2 — CID 164835861

IUPAC2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide
SMILESNS(=O)(=O)c1cnc([C@H](c2nc3c(F)c(C4(C(=O)N5CC(F)(F)C5)CCOCC4)ccc3[nH]2)C2CCC(F)(F)CC2)s1
InChIInChI=1S/C26H28F5N5O4S2/c27-19-15(24(7-9-40-10-8-24)23(37)36-12-26(30,31)13-36)1-2-16-20(19)35-21(34-16)18(14-3-5-25(28,29)6-4-14)22-33-11-17(41-22)42(32,38)39/h1-2,11,14,18H,3-10,12-13H2,(H,34,35)(H2,32,38,39)/t18-/m0/s1
InChIKeyOTXUHWZAAIAIKF-SFHVURJKSA-N
MW633.67 g/mol
LogP4.29
Rot. Bonds6

About 2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide

2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide (PubChem CID 164835861) has the molecular formula C26H28F5N5O4S2 and a molecular weight of 633.67 g/mol. Its IUPAC name is 2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide
PubChem CID164835861
Molecular FormulaC26H28F5N5O4S2
Molecular Weight633.67 g/mol
Exact Mass633.15
IUPAC Name2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide
SMILESNS(=O)(=O)c1cnc([C@H](c2nc3c(F)c(C4(C(=O)N5CC(F)(F)C5)CCOCC4)ccc3[nH]2)C2CCC(F)(F)CC2)s1
InChIInChI=1S/C26H28F5N5O4S2/c27-19-15(24(7-9-40-10-8-24)23(37)36-12-26(30,31)13-36)1-2-16-20(19)35-21(34-16)18(14-3-5-25(28,29)6-4-14)22-33-11-17(41-22)42(32,38)39/h1-2,11,14,18H,3-10,12-13H2,(H,34,35)(H2,32,38,39)/t18-/m0/s1
InChIKeyOTXUHWZAAIAIKF-SFHVURJKSA-N
XLogP4.29
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.67
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide (CID 164835861) is 2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide is NS(=O)(=O)c1cnc([C@H](c2nc3c(F)c(C4(C(=O)N5CC(F)(F)C5)CCOCC4)ccc3[nH]2)C2CCC(F)(F)CC2)s1.
What is the InChIKey of 2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide?
The InChIKey is OTXUHWZAAIAIKF-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28F5N5O4S2/c27-19-15(24(7-9-40-10-8-24)23(37)36-12-26(30,31)13-36)1-2-16-20(19)35-21(34-16)18(14-3-5-25(28,29)6-4-14)22-33-11-17(41-22)42(32,38)39/h1-2,11,14,18H,3-10,12-13H2,(H,34,35)(H2,32,38,39)/t18-/m0/s1.
What are the key properties of 2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide?
2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide has a molecular weight of 633.67 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 164835861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).