(6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C20H30N4O2S — CID 95109746

IUPAC(6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCCC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)NC2CCCC2)CC3)CC1
InChIInChI=1S/C20H30N4O2S/c1-2-18(25)23-9-11-24(12-10-23)20-22-16-8-7-14(13-17(16)27-20)19(26)21-15-5-3-4-6-15/h14-15H,2-13H2,1H3,(H,21,26)/t14-/m0/s1
InChIKeyKCTJAIATVIADRA-AWEZNQCLSA-N
MW390.55 g/mol
LogP2.37
Rot. Bonds4

About (6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

(6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109746) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is (6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID95109746
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name(6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCCC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)NC2CCCC2)CC3)CC1
InChIInChI=1S/C20H30N4O2S/c1-2-18(25)23-9-11-24(12-10-23)20-22-16-8-7-14(13-17(16)27-20)19(26)21-15-5-3-4-6-15/h14-15H,2-13H2,1H3,(H,21,26)/t14-/m0/s1
InChIKeyKCTJAIATVIADRA-AWEZNQCLSA-N
XLogP2.37
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188171
(6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109483
1-[4-[6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-1-one
CID 53188230
(6R)-N-[(4-chlorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109513
1-[4-[6-(4-propylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-1-one
CID 53188365
N-(furan-2-ylmethyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188224
(6R)-N-(2,4-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109495
(6S)-N-(3-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109494
(6R)-N-(2-fluoro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109537
(6S)-N-(2-fluoro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109538
(6R)-N-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109441
(6R)-N-(4-chloro-3-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109543

Frequently Asked Questions

What is the IUPAC name of (6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109746) is (6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for (6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CCC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)NC2CCCC2)CC3)CC1.
What is the InChIKey of (6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is KCTJAIATVIADRA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-2-18(25)23-9-11-24(12-10-23)20-22-16-8-7-14(13-17(16)27-20)19(26)21-15-5-3-4-6-15/h14-15H,2-13H2,1H3,(H,21,26)/t14-/m0/s1.
What are the key properties of (6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 390.55 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).