N-(2-chloro-6-methylphenyl)-2-[[2-(pyrrolidin-1-ylmethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide

C24H25ClN4O2S — CID 22634478

IUPACN-(2-chloro-6-methylphenyl)-2-[[2-(pyrrolidin-1-ylmethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3CN3CCCC3)sc2c1
InChIInChI=1S/C24H25ClN4O2S/c1-14-5-4-6-18(25)21(14)27-22(30)15-7-8-19-20(12-15)32-24(26-19)28-23(31)17-11-16(17)13-29-9-2-3-10-29/h4-8,12,16-17H,2-3,9-11,13H2,1H3,(H,27,30)(H,26,28,31)
InChIKeyIYEPCCAQQAXNKF-UHFFFAOYSA-N
MW469.01 g/mol
LogP5.18
Rot. Bonds6

About N-(2-chloro-6-methylphenyl)-2-[[2-(pyrrolidin-1-ylmethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[2-(pyrrolidin-1-ylmethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 22634478) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-(pyrrolidin-1-ylmethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[2-(pyrrolidin-1-ylmethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
PubChem CID22634478
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[2-(pyrrolidin-1-ylmethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3CN3CCCC3)sc2c1
InChIInChI=1S/C24H25ClN4O2S/c1-14-5-4-6-18(25)21(14)27-22(30)15-7-8-19-20(12-15)32-24(26-19)28-23(31)17-11-16(17)13-29-9-2-3-10-29/h4-8,12,16-17H,2-3,9-11,13H2,1H3,(H,27,30)(H,26,28,31)
InChIKeyIYEPCCAQQAXNKF-UHFFFAOYSA-N
XLogP5.18
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-(pyrrolidin-1-ylmethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-(pyrrolidin-1-ylmethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide (CID 22634478) is N-(2-chloro-6-methylphenyl)-2-[[2-(pyrrolidin-1-ylmethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-(pyrrolidin-1-ylmethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-(pyrrolidin-1-ylmethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3CN3CCCC3)sc2c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-(pyrrolidin-1-ylmethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is IYEPCCAQQAXNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c1-14-5-4-6-18(25)21(14)27-22(30)15-7-8-19-20(12-15)32-24(26-19)28-23(31)17-11-16(17)13-29-9-2-3-10-29/h4-8,12,16-17H,2-3,9-11,13H2,1H3,(H,27,30)(H,26,28,31).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-(pyrrolidin-1-ylmethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[2-(pyrrolidin-1-ylmethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 469.01 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[2-(pyrrolidin-1-ylmethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).