N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride

C26H27Cl3N4OS — CID 121055289

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCn3ccnc3)C(=O)C3(c4ccc(Cl)cc4)CCCC3)nc12.Cl
InChIInChI=1S/C26H26Cl2N4OS.ClH/c1-18-15-21(28)16-22-23(18)30-25(34-22)32(13-4-12-31-14-11-29-17-31)24(33)26(9-2-3-10-26)19-5-7-20(27)8-6-19;/h5-8,11,14-17H,2-4,9-10,12-13H2,1H3;1H
InChIKeyJRPKSICPFAMTQL-UHFFFAOYSA-N
MW549.96 g/mol
LogP7.47
Rot. Bonds7

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride (PubChem CID 121055289) has the molecular formula C26H27Cl3N4OS and a molecular weight of 549.96 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride
PubChem CID121055289
Molecular FormulaC26H27Cl3N4OS
Molecular Weight549.96 g/mol
Exact Mass548.10
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCn3ccnc3)C(=O)C3(c4ccc(Cl)cc4)CCCC3)nc12.Cl
InChIInChI=1S/C26H26Cl2N4OS.ClH/c1-18-15-21(28)16-22-23(18)30-25(34-22)32(13-4-12-31-14-11-29-17-31)24(33)26(9-2-3-10-26)19-5-7-20(27)8-6-19;/h5-8,11,14-17H,2-4,9-10,12-13H2,1H3;1H
InChIKeyJRPKSICPFAMTQL-UHFFFAOYSA-N
XLogP7.47
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.96
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44910024
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride
CID 44910038
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride
CID 44910067
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide
CID 167605494
N-(3-imidazol-1-ylpropyl)-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44908562
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)benzamide
CID 167689010
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]acetamide;hydrochloride
CID 44929147
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide
CID 167540387
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride
CID 44909366
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide
CID 167676442
3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride
CID 44908696
N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 44908599

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride (CID 121055289) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride is Cc1cc(Cl)cc2sc(N(CCCn3ccnc3)C(=O)C3(c4ccc(Cl)cc4)CCCC3)nc12.Cl.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride?
The InChIKey is JRPKSICPFAMTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4OS.ClH/c1-18-15-21(28)16-22-23(18)30-25(34-22)32(13-4-12-31-14-11-29-17-31)24(33)26(9-2-3-10-26)19-5-7-20(27)8-6-19;/h5-8,11,14-17H,2-4,9-10,12-13H2,1H3;1H.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride has a molecular weight of 549.96 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride is sourced from PubChem (CID 121055289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).