N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide

C20H21ClN4OS — CID 11741747

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide
SMILESO=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1nsc2ccccc12
InChIInChI=1S/C20H21ClN4OS/c21-15-4-3-5-16(14-15)25-12-10-24(11-13-25)9-8-22-20(26)19-17-6-1-2-7-18(17)27-23-19/h1-7,14H,8-13H2,(H,22,26)
InChIKeyXXTACOMMLAVRLZ-UHFFFAOYSA-N
MW400.94 g/mol
LogP3.50
Rot. Bonds5

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide (PubChem CID 11741747) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide
PubChem CID11741747
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide
SMILESO=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1nsc2ccccc12
InChIInChI=1S/C20H21ClN4OS/c21-15-4-3-5-16(14-15)25-12-10-24(11-13-25)9-8-22-20(26)19-17-6-1-2-7-18(17)27-23-19/h1-7,14H,8-13H2,(H,22,26)
InChIKeyXXTACOMMLAVRLZ-UHFFFAOYSA-N
XLogP3.50
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide;hydrochloride
CID 45263929
N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide
CID 10364885
N-[4-(Methylcarbamoyl)phenyl]-12-benzothiazole-3-carboxamide
CID 16011686
N-(2-{[(3-Fluorophenyl)methyl]carbamoyl}phenyl)-1,2-benzothiazole-3-carboxamide
CID 16030822
N-[4-(benzylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide
CID 16030848
N-(4-{[(2-Chlorophenyl)methyl]carbamoyl}phenyl)-1,2-benzothiazole-3-carboxamide
CID 16030850
N-(4-{[(4-Methylphenyl)methyl]carbamoyl}phenyl)-1,2-benzothiazole-3-carboxamide
CID 16030852
N-{4-[(1-Phenylethyl)carbamoyl]phenyl}-1,2-benzothiazole-3-carboxamide
CID 16030854
4-(1,2-benzothiazole-3-carbonyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 16030877
N-[4-({[4-(Dimethylamino)phenyl]methyl}carbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide
CID 16030880
N-(4-{[(2-Methylphenyl)methyl]carbamoyl}phenyl)-1,2-benzothiazole-3-carboxamide
CID 16030882
N-(4-{[(3-Fluorophenyl)methyl]carbamoyl}phenyl)-1,2-benzothiazole-3-carboxamide
CID 16030886

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide (CID 11741747) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide is O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1nsc2ccccc12.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is XXTACOMMLAVRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c21-15-4-3-5-16(14-15)25-12-10-24(11-13-25)9-8-22-20(26)19-17-6-1-2-7-18(17)27-23-19/h1-7,14H,8-13H2,(H,22,26).
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 400.94 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 11741747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).