4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C27H29ClN4O2S — CID 16945509

IUPAC4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESO=C(Nc1nc2c(s1)CCCC2C(=O)N1CCN(CCc2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN4O2S/c28-21-11-9-20(10-12-21)25(33)30-27-29-24-22(7-4-8-23(24)35-27)26(34)32-17-15-31(16-18-32)14-13-19-5-2-1-3-6-19/h1-3,5-6,9-12,22H,4,7-8,13-18H2,(H,29,30,33)
InChIKeyLIKRKJIYFSYPLQ-UHFFFAOYSA-N
MW509.08 g/mol
LogP4.86
Rot. Bonds6

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

4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 16945509) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID16945509
Molecular FormulaC27H29ClN4O2S
Molecular Weight509.08 g/mol
Exact Mass508.17
IUPAC Name4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESO=C(Nc1nc2c(s1)CCCC2C(=O)N1CCN(CCc2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN4O2S/c28-21-11-9-20(10-12-21)25(33)30-27-29-24-22(7-4-8-23(24)35-27)26(34)32-17-15-31(16-18-32)14-13-19-5-2-1-3-6-19/h1-3,5-6,9-12,22H,4,7-8,13-18H2,(H,29,30,33)
InChIKeyLIKRKJIYFSYPLQ-UHFFFAOYSA-N
XLogP4.86
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.08
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 16945699
4-methoxy-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 16945668
N-[4-(4-benzylpiperidine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methylbenzamide
CID 16947503
N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945484
2-[(4-chlorobenzoyl)amino]-N,N-diethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945366
4-methoxy-N-[4-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 16945530
2-[(4-chlorobenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945394
N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945657
4-methoxy-N-[(4R)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 40926677
4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 16945669
N-[4-(3,5-dimethylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 16945692
2-[(4-chlorobenzoyl)amino]-N-phenyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947395

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 16945509) is 4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is O=C(Nc1nc2c(s1)CCCC2C(=O)N1CCN(CCc2ccccc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is LIKRKJIYFSYPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2S/c28-21-11-9-20(10-12-21)25(33)30-27-29-24-22(7-4-8-23(24)35-27)26(34)32-17-15-31(16-18-32)14-13-19-5-2-1-3-6-19/h1-3,5-6,9-12,22H,4,7-8,13-18H2,(H,29,30,33).
What are the key properties of 4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 509.08 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 16945509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).