(6R)-N-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C22H27ClN4O2S — CID 95109441

IUPAC(6R)-N-(2-chloro-4-methylphenyl)-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)Nc2ccc(C)cc2Cl)CC3)CC1
InChIInChI=1S/C22H27ClN4O2S/c1-3-20(28)26-8-10-27(11-9-26)22-25-18-7-5-15(13-19(18)30-22)21(29)24-17-6-4-14(2)12-16(17)23/h4,6,12,15H,3,5,7-11,13H2,1-2H3,(H,24,29)/t15-/m1/s1
InChIKeyFTPCXCUEQCNLNF-OAHLLOKOSA-N
MW447.00 g/mol
LogP3.91
Rot. Bonds4

About (6R)-N-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

(6R)-N-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109441) has the molecular formula C22H27ClN4O2S and a molecular weight of 447.00 g/mol. Its IUPAC name is (6R)-N-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-N-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID95109441
Molecular FormulaC22H27ClN4O2S
Molecular Weight447.00 g/mol
Exact Mass446.15
IUPAC Name(6R)-N-(2-chloro-4-methylphenyl)-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)Nc2ccc(C)cc2Cl)CC3)CC1
InChIInChI=1S/C22H27ClN4O2S/c1-3-20(28)26-8-10-27(11-9-26)22-25-18-7-5-15(13-19(18)30-22)21(29)24-17-6-4-14(2)12-16(17)23/h4,6,12,15H,3,5,7-11,13H2,1-2H3,(H,24,29)/t15-/m1/s1
InChIKeyFTPCXCUEQCNLNF-OAHLLOKOSA-N
XLogP3.91
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-N-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (6R)-N-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109441) is (6R)-N-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for (6R)-N-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6R)-N-(2-chloro-4-methylphenyl)-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)Nc2ccc(C)cc2Cl)CC3)CC1.
What is the InChIKey of (6R)-N-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is FTPCXCUEQCNLNF-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27ClN4O2S/c1-3-20(28)26-8-10-27(11-9-26)22-25-18-7-5-15(13-19(18)30-22)21(29)24-17-6-4-14(2)12-16(17)23/h4,6,12,15H,3,5,7-11,13H2,1-2H3,(H,24,29)/t15-/m1/s1.
What are the key properties of (6R)-N-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6R)-N-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 447.00 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).