N-(2-chloro-6-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide

C23H26ClN5O2S — CID 10073515

IUPACN-(2-chloro-6-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCCC3CCCN3C)sc2c1
InChIInChI=1S/C23H26ClN5O2S/c1-14-5-3-7-17(24)20(14)27-21(30)15-8-9-18-19(13-15)32-23(26-18)28-22(31)25-11-10-16-6-4-12-29(16)2/h3,5,7-9,13,16H,4,6,10-12H2,1-2H3,(H,27,30)(H2,25,26,28,31)
InChIKeyIQGKKHLIVABDOF-UHFFFAOYSA-N
MW472.01 g/mol
LogP5.12
Rot. Bonds6

About N-(2-chloro-6-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide

N-(2-chloro-6-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide (PubChem CID 10073515) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
PubChem CID10073515
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCCC3CCCN3C)sc2c1
InChIInChI=1S/C23H26ClN5O2S/c1-14-5-3-7-17(24)20(14)27-21(30)15-8-9-18-19(13-15)32-23(26-18)28-22(31)25-11-10-16-6-4-12-29(16)2/h3,5,7-9,13,16H,4,6,10-12H2,1-2H3,(H,27,30)(H2,25,26,28,31)
InChIKeyIQGKKHLIVABDOF-UHFFFAOYSA-N
XLogP5.12
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.01
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide (CID 10073515) is N-(2-chloro-6-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCCC3CCCN3C)sc2c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is IQGKKHLIVABDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-14-5-3-7-17(24)20(14)27-21(30)15-8-9-18-19(13-15)32-23(26-18)28-22(31)25-11-10-16-6-4-12-29(16)2/h3,5,7-9,13,16H,4,6,10-12H2,1-2H3,(H,27,30)(H2,25,26,28,31).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 472.01 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 10073515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).