2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide

C22H23ClN6O2S — CID 86656923

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)N[C@H]3CCN(CCO)C3)ccc21
InChIInChI=1S/C22H23ClN6O2S/c1-28-18-5-2-13(20(31)24-15-6-7-29(12-15)8-9-30)10-17(18)25-21(28)27-22-26-16-4-3-14(23)11-19(16)32-22/h2-5,10-11,15,30H,6-9,12H2,1H3,(H,24,31)(H,25,26,27)/t15-/m0/s1
InChIKeyMEZSQFLIPHEDQT-HNNXBMFYSA-N
MW470.99 g/mol
LogP3.38
Rot. Bonds6

About 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 86656923) has the molecular formula C22H23ClN6O2S and a molecular weight of 470.99 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
PubChem CID86656923
Molecular FormulaC22H23ClN6O2S
Molecular Weight470.99 g/mol
Exact Mass470.13
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)N[C@H]3CCN(CCO)C3)ccc21
InChIInChI=1S/C22H23ClN6O2S/c1-28-18-5-2-13(20(31)24-15-6-7-29(12-15)8-9-30)10-17(18)25-21(28)27-22-26-16-4-3-14(23)11-19(16)32-22/h2-5,10-11,15,30H,6-9,12H2,1H3,(H,24,31)(H,25,26,27)/t15-/m0/s1
InChIKeyMEZSQFLIPHEDQT-HNNXBMFYSA-N
XLogP3.38
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid
CID 87360477
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
CID 87361422
4-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 87360450
[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 58397813
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-[2-(2-hydroxyethylamino)-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 163565007
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride
CID 87360848
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone
CID 58397836
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone
CID 58397403
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
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360034
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide
CID 87359906

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide (CID 86656923) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)N[C@H]3CCN(CCO)C3)ccc21.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is MEZSQFLIPHEDQT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23ClN6O2S/c1-28-18-5-2-13(20(31)24-15-6-7-29(12-15)8-9-30)10-17(18)25-21(28)27-22-26-16-4-3-14(23)11-19(16)32-22/h2-5,10-11,15,30H,6-9,12H2,1H3,(H,24,31)(H,25,26,27)/t15-/m0/s1.
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide?
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 470.99 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 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-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 86656923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).