N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide

C26H23ClN4O2S — CID 53091485

IUPACN-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide
SMILESCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1NC(=O)c1nsc2ccccc12
InChIInChI=1S/C26H23ClN4O2S/c1-17-6-7-18(16-22(17)28-25(32)24-21-4-2-3-5-23(21)34-29-24)26(33)31-14-12-30(13-15-31)20-10-8-19(27)9-11-20/h2-11,16H,12-15H2,1H3,(H,28,32)
InChIKeyHTZXHNOOZKPTAN-UHFFFAOYSA-N
MW491.02 g/mol
LogP5.47
Rot. Bonds4

About N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide

N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide (PubChem CID 53091485) has the molecular formula C26H23ClN4O2S and a molecular weight of 491.02 g/mol. Its IUPAC name is N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide
PubChem CID53091485
Molecular FormulaC26H23ClN4O2S
Molecular Weight491.02 g/mol
Exact Mass490.12
IUPAC NameN-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide
SMILESCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1NC(=O)c1nsc2ccccc12
InChIInChI=1S/C26H23ClN4O2S/c1-17-6-7-18(16-22(17)28-25(32)24-21-4-2-3-5-23(21)34-29-24)26(33)31-14-12-30(13-15-31)20-10-8-19(27)9-11-20/h2-11,16H,12-15H2,1H3,(H,28,32)
InChIKeyHTZXHNOOZKPTAN-UHFFFAOYSA-N
XLogP5.47
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.02
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53091519
N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53091456
3-chloro-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 4238469
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53091459
3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide
CID 23875939
4-(4-acetylpiperazine-1-carbonyl)-N-(5-chloro-2-methylphenyl)benzamide
CID 109046500
N-[5-[[(2S)-1-(furan-2-yl)propan-2-yl]carbamoyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide
CID 93060285
N-[2-methyl-5-(piperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119402734
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 2994878
N-(5-chloro-2-methylphenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044656
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 3351532

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide (CID 53091485) is N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide is Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1NC(=O)c1nsc2ccccc12.
What is the InChIKey of N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is HTZXHNOOZKPTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2S/c1-17-6-7-18(16-22(17)28-25(32)24-21-4-2-3-5-23(21)34-29-24)26(33)31-14-12-30(13-15-31)20-10-8-19(27)9-11-20/h2-11,16H,12-15H2,1H3,(H,28,32).
What are the key properties of N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide?
N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 491.02 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 53091485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).