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

C27H26N4O2S — CID 53091459

IUPACN-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
SMILESCc1cccc(N2CCN(C(=O)c3cccc(NC(=O)c4nsc5ccccc45)c3)CC2C)c1
InChIInChI=1S/C27H26N4O2S/c1-18-7-5-10-22(15-18)31-14-13-30(17-19(31)2)27(33)20-8-6-9-21(16-20)28-26(32)25-23-11-3-4-12-24(23)34-29-25/h3-12,15-16,19H,13-14,17H2,1-2H3,(H,28,32)
InChIKeyNWFBLRHUWUOODA-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.21
Rot. Bonds4

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

N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide (PubChem CID 53091459) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
PubChem CID53091459
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC NameN-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
SMILESCc1cccc(N2CCN(C(=O)c3cccc(NC(=O)c4nsc5ccccc45)c3)CC2C)c1
InChIInChI=1S/C27H26N4O2S/c1-18-7-5-10-22(15-18)31-14-13-30(17-19(31)2)27(33)20-8-6-9-21(16-20)28-26(32)25-23-11-3-4-12-24(23)34-29-25/h3-12,15-16,19H,13-14,17H2,1-2H3,(H,28,32)
InChIKeyNWFBLRHUWUOODA-UHFFFAOYSA-N
XLogP5.21
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 ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53091456
N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954932
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
N-(3-fluorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 4521952
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 59382198
N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide
CID 53091485
N-[3-(3,5-dimethyl-4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 110662564
(1R,2R,6R,7R)-4-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129424521
1-methyl-3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]quinoxalin-2-one
CID 46364973
[2,3-bis(furan-2-yl)quinoxalin-6-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 3420548

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide (CID 53091459) is N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide is Cc1cccc(N2CCN(C(=O)c3cccc(NC(=O)c4nsc5ccccc45)c3)CC2C)c1.
What is the InChIKey of N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is NWFBLRHUWUOODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-18-7-5-10-22(15-18)31-14-13-30(17-19(31)2)27(33)20-8-6-9-21(16-20)28-26(32)25-23-11-3-4-12-24(23)34-29-25/h3-12,15-16,19H,13-14,17H2,1-2H3,(H,28,32).
What are the key properties of N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide?
N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 470.60 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 53091459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).