N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide

C27H26N4O2S — CID 53091456

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
SMILESCc1cccc(N2CCN(C(=O)c3cccc(NC(=O)c4nsc5ccccc45)c3)CC2)c1C
InChIInChI=1S/C27H26N4O2S/c1-18-7-5-11-23(19(18)2)30-13-15-31(16-14-30)27(33)20-8-6-9-21(17-20)28-26(32)25-22-10-3-4-12-24(22)34-29-25/h3-12,17H,13-16H2,1-2H3,(H,28,32)
InChIKeyKSMXUDKUSNSHOQ-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.13
Rot. Bonds4

About N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide

N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide (PubChem CID 53091456) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
PubChem CID53091456
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
SMILESCc1cccc(N2CCN(C(=O)c3cccc(NC(=O)c4nsc5ccccc45)c3)CC2)c1C
InChIInChI=1S/C27H26N4O2S/c1-18-7-5-11-23(19(18)2)30-13-15-31(16-14-30)27(33)20-8-6-9-21(17-20)28-26(32)25-22-10-3-4-12-24(22)34-29-25/h3-12,17H,13-16H2,1-2H3,(H,28,32)
InChIKeyKSMXUDKUSNSHOQ-UHFFFAOYSA-N
XLogP5.13
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53091459
tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9271219
N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide
CID 53091485
N'-benzoyl-4-(2,3-dimethylphenyl)piperazine-1-carbohydrazide
CID 51113389
1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102399
N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950596
4-amino-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-1,2-thiazole-3-carboxamide
CID 52905799
N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 46329840
(2-amino-4-pyridinyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 110854415
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-[[(R)-methylsulfinyl]methyl]phenyl]methanone
CID 42160311
(3-amino-4-methylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28723517
5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329835

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide (CID 53091456) is N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide is Cc1cccc(N2CCN(C(=O)c3cccc(NC(=O)c4nsc5ccccc45)c3)CC2)c1C.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is KSMXUDKUSNSHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-18-7-5-11-23(19(18)2)30-13-15-31(16-14-30)27(33)20-8-6-9-21(17-20)28-26(32)25-22-10-3-4-12-24(22)34-29-25/h3-12,17H,13-16H2,1-2H3,(H,28,32).
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide?
N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 470.60 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 53091456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).