2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide

C23H23ClN6O3S — CID 87360034

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
SMILESCO[C@@H]1CCN(C(=O)CNC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(Cl)cc4s2)n3C)C1
InChIInChI=1S/C23H23ClN6O3S/c1-29-18-6-3-13(21(32)25-11-20(31)30-8-7-15(12-30)33-2)9-17(18)26-22(29)28-23-27-16-5-4-14(24)10-19(16)34-23/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H,25,32)(H,26,27,28)/t15-/m1/s1
InChIKeyXUFWDFONRFQANP-OAHLLOKOSA-N
MW499.00 g/mol
LogP3.56
Rot. Bonds6

About 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 87360034) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
PubChem CID87360034
Molecular FormulaC23H23ClN6O3S
Molecular Weight499.00 g/mol
Exact Mass498.12
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
SMILESCO[C@@H]1CCN(C(=O)CNC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(Cl)cc4s2)n3C)C1
InChIInChI=1S/C23H23ClN6O3S/c1-29-18-6-3-13(21(32)25-11-20(31)30-8-7-15(12-30)33-2)9-17(18)26-22(29)28-23-27-16-5-4-14(24)10-19(16)34-23/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H,25,32)(H,26,27,28)/t15-/m1/s1
InChIKeyXUFWDFONRFQANP-OAHLLOKOSA-N
XLogP3.56
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide
CID 134445485
N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 53343083
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
CID 87361422
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 163565007
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360622
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide
CID 87359906
(2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 90229197
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide
CID 87360056
methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 87360258
tert-butyl 4-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]piperidine-1-carboxylate
CID 86656953
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
CID 86656923
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride
CID 87360848

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide (CID 87360034) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide is CO[C@@H]1CCN(C(=O)CNC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(Cl)cc4s2)n3C)C1.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is XUFWDFONRFQANP-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c1-29-18-6-3-13(21(32)25-11-20(31)30-8-7-15(12-30)33-2)9-17(18)26-22(29)28-23-27-16-5-4-14(24)10-19(16)34-23/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H,25,32)(H,26,27,28)/t15-/m1/s1.
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide?
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 499.00 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 87360034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).