N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide

C21H23N3O2S — CID 117091557

IUPACN-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2nc(NC3CCC(O)CC3)sc2c1
InChIInChI=1S/C21H23N3O2S/c25-17-9-7-16(8-10-17)23-21-24-18-11-6-15(12-19(18)27-21)20(26)22-13-14-4-2-1-3-5-14/h1-6,11-12,16-17,25H,7-10,13H2,(H,22,26)(H,23,24)
InChIKeyTWCAAHNIZKLSRZ-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.94
Rot. Bonds5

About N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide

N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 117091557) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide
PubChem CID117091557
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2nc(NC3CCC(O)CC3)sc2c1
InChIInChI=1S/C21H23N3O2S/c25-17-9-7-16(8-10-17)23-21-24-18-11-6-15(12-19(18)27-21)20(26)22-13-14-4-2-1-3-5-14/h1-6,11-12,16-17,25H,7-10,13H2,(H,22,26)(H,23,24)
InChIKeyTWCAAHNIZKLSRZ-UHFFFAOYSA-N
XLogP3.94
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
CID 117092147
2-[(1-benzylpiperidin-4-yl)amino]-N-propyl-1,3-benzothiazole-6-carboxamide
CID 117084306
N-benzyl-2-methyl-1,3-benzothiazole-6-carboxamide
CID 3154693
2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82549782
2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
CID 117083071
2-(cyclopentylamino)-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
CID 154653472
1-N-benzyl-3-N-cyclopropylbenzene-1,3-dicarboxamide
CID 109050687
2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 117093180
N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 117086818
N-benzyl-3-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 117087146
2-benzamido-N-cyclohexyl-1,3-benzothiazole-6-carboxamide
CID 4159999
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-benzylacetamide
CID 46289632

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide (CID 117091557) is N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide is O=C(NCc1ccccc1)c1ccc2nc(NC3CCC(O)CC3)sc2c1.
What is the InChIKey of N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is TWCAAHNIZKLSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c25-17-9-7-16(8-10-17)23-21-24-18-11-6-15(12-19(18)27-21)20(26)22-13-14-4-2-1-3-5-14/h1-6,11-12,16-17,25H,7-10,13H2,(H,22,26)(H,23,24).
What are the key properties of N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide?
N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117091557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).