3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide

C21H28ClN5O3 — CID 110163807

IUPAC3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide
SMILESCN(C(=O)CCc1nc2cc(Cl)ccc2n1C)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O
InChIInChI=1S/C21H28ClN5O3/c1-25-15-4-3-13(22)11-14(15)24-18(25)7-8-20(29)26(2)16-5-6-17(21(16)30)27-10-9-23-19(28)12-27/h3-4,11,16-17,21,30H,5-10,12H2,1-2H3,(H,23,28)/t16-,17-,21-/m1/s1
InChIKeyQHIWXRUGSOCKLO-CBGDNZLLSA-N
MW433.94 g/mol
LogP0.94
Rot. Bonds5

About 3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide

3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide (PubChem CID 110163807) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is 3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide
PubChem CID110163807
Molecular FormulaC21H28ClN5O3
Molecular Weight433.94 g/mol
Exact Mass433.19
IUPAC Name3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide
SMILESCN(C(=O)CCc1nc2cc(Cl)ccc2n1C)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O
InChIInChI=1S/C21H28ClN5O3/c1-25-15-4-3-13(22)11-14(15)24-18(25)7-8-20(29)26(2)16-5-6-17(21(16)30)27-10-9-23-19(28)12-27/h3-4,11,16-17,21,30H,5-10,12H2,1-2H3,(H,23,28)/t16-,17-,21-/m1/s1
InChIKeyQHIWXRUGSOCKLO-CBGDNZLLSA-N
XLogP0.94
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide
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N-cyclohexyl-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-methylpropanamide
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N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide
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2-(5-chloro-1-methylbenzimidazol-2-yl)ethanamine;dihydrochloride
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3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide
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N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 110163960

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide?
The IUPAC name of 3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide (CID 110163807) is 3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide.
What is the SMILES notation for 3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide?
The canonical SMILES for 3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide is CN(C(=O)CCc1nc2cc(Cl)ccc2n1C)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O.
What is the InChIKey of 3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide?
The InChIKey is QHIWXRUGSOCKLO-CBGDNZLLSA-N. The full InChI is InChI=1S/C21H28ClN5O3/c1-25-15-4-3-13(22)11-14(15)24-18(25)7-8-20(29)26(2)16-5-6-17(21(16)30)27-10-9-23-19(28)12-27/h3-4,11,16-17,21,30H,5-10,12H2,1-2H3,(H,23,28)/t16-,17-,21-/m1/s1.
What are the key properties of 3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide?
3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide has a molecular weight of 433.94 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide is sourced from PubChem (CID 110163807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).