N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide

C26H27ClN4O2S — CID 16945699

IUPACN-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C26H27ClN4O2S/c1-17-8-10-18(11-9-17)24(32)29-26-28-23-21(6-3-7-22(23)34-26)25(33)31-14-12-30(13-15-31)20-5-2-4-19(27)16-20/h2,4-5,8-11,16,21H,3,6-7,12-15H2,1H3,(H,28,29,32)
InChIKeyFGQOEGVAORAYFZ-UHFFFAOYSA-N
MW495.05 g/mol
LogP5.13
Rot. Bonds4

About N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide

N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide (PubChem CID 16945699) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide
PubChem CID16945699
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC NameN-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C26H27ClN4O2S/c1-17-8-10-18(11-9-17)24(32)29-26-28-23-21(6-3-7-22(23)34-26)25(33)31-14-12-30(13-15-31)20-5-2-4-19(27)16-20/h2,4-5,8-11,16,21H,3,6-7,12-15H2,1H3,(H,28,29,32)
InChIKeyFGQOEGVAORAYFZ-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 ≤ 500495.05
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide with MolForge

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Related Compounds

4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 16945669
4-methyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]benzamide
CID 16947634
N-[4-(3,5-dimethylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 16945692
4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 16945509
N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16945861
N-[4-(4-benzylpiperidine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methylbenzamide
CID 16947503
4-methoxy-N-[(4R)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 40926677
N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945755
1-[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]piperidine-4-carboxamide
CID 16945671
N-(3,4-difluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945775
N-[4-(3,5-dimethylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methoxybenzamide
CID 16945534
2-[(4-methylbenzoyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945800

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide (CID 16945699) is N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide?
The InChIKey is FGQOEGVAORAYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-17-8-10-18(11-9-17)24(32)29-26-28-23-21(6-3-7-22(23)34-26)25(33)31-14-12-30(13-15-31)20-5-2-4-19(27)16-20/h2,4-5,8-11,16,21H,3,6-7,12-15H2,1H3,(H,28,29,32).
What are the key properties of N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide?
N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide has a molecular weight of 495.05 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-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 16945699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).