1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide

C18H23N5O2S2 — CID 134429569

IUPAC1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1n1cnc2cc(S(=O)(=O)Nc3nccs3)ccc21
InChIInChI=1S/C18H23N5O2S2/c1-22(2)16-5-3-4-6-17(16)23-12-20-14-11-13(7-8-15(14)23)27(24,25)21-18-19-9-10-26-18/h7-12,16-17H,3-6H2,1-2H3,(H,19,21)/t16-,17-/m0/s1
InChIKeyPHAFMGGJCPRZDE-IRXDYDNUSA-N
MW405.55 g/mol
LogP3.34
Rot. Bonds5

About 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide

1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide (PubChem CID 134429569) has the molecular formula C18H23N5O2S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide
PubChem CID134429569
Molecular FormulaC18H23N5O2S2
Molecular Weight405.55 g/mol
Exact Mass405.13
IUPAC Name1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1n1cnc2cc(S(=O)(=O)Nc3nccs3)ccc21
InChIInChI=1S/C18H23N5O2S2/c1-22(2)16-5-3-4-6-17(16)23-12-20-14-11-13(7-8-15(14)23)27(24,25)21-18-19-9-10-26-18/h7-12,16-17H,3-6H2,1-2H3,(H,19,21)/t16-,17-/m0/s1
InChIKeyPHAFMGGJCPRZDE-IRXDYDNUSA-N
XLogP3.34
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide?
The IUPAC name of 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide (CID 134429569) is 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide?
The canonical SMILES for 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide is CN(C)[C@H]1CCCC[C@@H]1n1cnc2cc(S(=O)(=O)Nc3nccs3)ccc21.
What is the InChIKey of 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide?
The InChIKey is PHAFMGGJCPRZDE-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H23N5O2S2/c1-22(2)16-5-3-4-6-17(16)23-12-20-14-11-13(7-8-15(14)23)27(24,25)21-18-19-9-10-26-18/h7-12,16-17H,3-6H2,1-2H3,(H,19,21)/t16-,17-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide?
1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide has a molecular weight of 405.55 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide is sourced from PubChem (CID 134429569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).