2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide

C23H24ClN7O2S — CID 87360056

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCC(=O)N[C@@H]3CCCNC3)ccc21
InChIInChI=1S/C23H24ClN7O2S/c1-31-18-7-4-13(21(33)26-12-20(32)27-15-3-2-8-25-11-15)9-17(18)28-22(31)30-23-29-16-6-5-14(24)10-19(16)34-23/h4-7,9-10,15,25H,2-3,8,11-12H2,1H3,(H,26,33)(H,27,32)(H,28,29,30)/t15-/m1/s1
InChIKeyBRURYBNMWZMXSY-OAHLLOKOSA-N
MW498.01 g/mol
LogP3.18
Rot. Bonds6

About 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide (PubChem CID 87360056) has the molecular formula C23H24ClN7O2S and a molecular weight of 498.01 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide
PubChem CID87360056
Molecular FormulaC23H24ClN7O2S
Molecular Weight498.01 g/mol
Exact Mass497.14
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCC(=O)N[C@@H]3CCCNC3)ccc21
InChIInChI=1S/C23H24ClN7O2S/c1-31-18-7-4-13(21(33)26-12-20(32)27-15-3-2-8-25-11-15)9-17(18)28-22(31)30-23-29-16-6-5-14(24)10-19(16)34-23/h4-7,9-10,15,25H,2-3,8,11-12H2,1H3,(H,26,33)(H,27,32)(H,28,29,30)/t15-/m1/s1
InChIKeyBRURYBNMWZMXSY-OAHLLOKOSA-N
XLogP3.18
TPSA112.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide with MolForge

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Related Compounds

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-[methyl(piperidin-3-yl)amino]-2-oxoethyl]benzimidazole-5-carboxamide;hydrochloride
CID 87361111
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 163565007
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-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride
CID 87360848
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]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360622
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
CID 86656923
3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid
CID 87360477
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-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
CID 87361422
(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
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione
CID 58397444

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide?
The IUPAC name of 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) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCC(=O)N[C@@H]3CCCNC3)ccc21.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide?
The InChIKey is BRURYBNMWZMXSY-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24ClN7O2S/c1-31-18-7-4-13(21(33)26-12-20(32)27-15-3-2-8-25-11-15)9-17(18)28-22(31)30-23-29-16-6-5-14(24)10-19(16)34-23/h4-7,9-10,15,25H,2-3,8,11-12H2,1H3,(H,26,33)(H,27,32)(H,28,29,30)/t15-/m1/s1.
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide?
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide has a molecular weight of 498.01 g/mol, XLogP of 3.18, 6 rotatable bonds, 4 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]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 87360056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).