N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide

C27H33N4O3S2+ — CID 26841267

IUPACN-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[NH+](Cc2ccccc2)CC3)cc1
InChIInChI=1S/C27H32N4O3S2/c1-30(22-10-6-3-7-11-22)36(33,34)23-14-12-21(13-15-23)26(32)29-27-28-24-16-17-31(19-25(24)35-27)18-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,22H,3,6-7,10-11,16-19H2,1H3,(H,28,29,32)/p+1
InChIKeyZCDFMAWFLYCMEQ-UHFFFAOYSA-O
MW525.72 g/mol
LogP3.49
Rot. Bonds7

About N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide

N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide (PubChem CID 26841267) has the molecular formula C27H33N4O3S2+ and a molecular weight of 525.72 g/mol. Its IUPAC name is N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide
PubChem CID26841267
Molecular FormulaC27H33N4O3S2+
Molecular Weight525.72 g/mol
Exact Mass525.20
IUPAC NameN-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[NH+](Cc2ccccc2)CC3)cc1
InChIInChI=1S/C27H32N4O3S2/c1-30(22-10-6-3-7-11-22)36(33,34)23-14-12-21(13-15-23)26(32)29-27-28-24-16-17-31(19-25(24)35-27)18-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,22H,3,6-7,10-11,16-19H2,1H3,(H,28,29,32)/p+1
InChIKeyZCDFMAWFLYCMEQ-UHFFFAOYSA-O
XLogP3.49
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[cyclopentyl(methyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43947274
N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2386259
4-[cyclopentyl(methyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 16831192
N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-methylbenzamide
CID 8550745
4-[methyl(phenyl)sulfamoyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 16605132
N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide
CID 2682986
4-[cyclopentyl(methyl)sulfamoyl]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 43947389
4-[cyclopentyl(methyl)sulfamoyl]-N-phenylbenzamide
CID 7656046
(3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8012341
4-[benzyl(propan-2-yl)sulfamoyl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 43947094
N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)pyrazine-2-carboxamide
CID 8890951
4-[cyclopentyl(methyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43947275

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide?
The IUPAC name of N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide (CID 26841267) is N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide?
The canonical SMILES for N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[NH+](Cc2ccccc2)CC3)cc1.
What is the InChIKey of N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide?
The InChIKey is ZCDFMAWFLYCMEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N4O3S2/c1-30(22-10-6-3-7-11-22)36(33,34)23-14-12-21(13-15-23)26(32)29-27-28-24-16-17-31(19-25(24)35-27)18-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,22H,3,6-7,10-11,16-19H2,1H3,(H,28,29,32)/p+1.
What are the key properties of N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide?
N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide has a molecular weight of 525.72 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide is sourced from PubChem (CID 26841267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).