N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-1-propan-2-ylbenzimidazole-5-carboxamide

C21H29N5O3 — CID 110163786

IUPACN-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-1-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)N[C@@H]3CCC[C@@H](N4CCNC(=O)C4)[C@@H]3O)ccc21
InChIInChI=1S/C21H29N5O3/c1-13(2)26-12-23-16-10-14(6-7-17(16)26)21(29)24-15-4-3-5-18(20(15)28)25-9-8-22-19(27)11-25/h6-7,10,12-13,15,18,20,28H,3-5,8-9,11H2,1-2H3,(H,22,27)(H,24,29)/t15-,18-,20-/m1/s1
InChIKeyHQXPDYQJNRFYCM-XFQXTVEOSA-N
MW399.50 g/mol
LogP1.06
Rot. Bonds4

About N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-1-propan-2-ylbenzimidazole-5-carboxamide

N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-1-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 110163786) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-1-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-1-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID110163786
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-1-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)N[C@@H]3CCC[C@@H](N4CCNC(=O)C4)[C@@H]3O)ccc21
InChIInChI=1S/C21H29N5O3/c1-13(2)26-12-23-16-10-14(6-7-17(16)26)21(29)24-15-4-3-5-18(20(15)28)25-9-8-22-19(27)11-25/h6-7,10,12-13,15,18,20,28H,3-5,8-9,11H2,1-2H3,(H,22,27)(H,24,29)/t15-,18-,20-/m1/s1
InChIKeyHQXPDYQJNRFYCM-XFQXTVEOSA-N
XLogP1.06
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2,6-dimethylpiperidin-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone
CID 110765727
N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 110128137
N-(4-acetylphenyl)-1-propan-2-ylbenzimidazole-5-carboxamide
CID 110765756
N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcycloheptyl]quinoline-6-carboxamide
CID 110128202
N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 110128134
[3-(methylamino)pyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone
CID 75495784
N-cyclopentyl-1-methylbenzimidazole-5-carboxamide
CID 90980622
1-methyl-N-(4-piperazin-1-ylcyclohexyl)benzimidazole-5-carboxamide
CID 128877935
2-(2,3-dihydro-1H-inden-5-yl)-N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]acetamide
CID 110127676
N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 175661571
N-cyclopropyl-1-methylbenzimidazole-5-carboxamide
CID 95967858
4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82500461

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-1-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-1-propan-2-ylbenzimidazole-5-carboxamide (CID 110163786) is N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-1-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-1-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-1-propan-2-ylbenzimidazole-5-carboxamide is CC(C)n1cnc2cc(C(=O)N[C@@H]3CCC[C@@H](N4CCNC(=O)C4)[C@@H]3O)ccc21.
What is the InChIKey of N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-1-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is HQXPDYQJNRFYCM-XFQXTVEOSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-13(2)26-12-23-16-10-14(6-7-17(16)26)21(29)24-15-4-3-5-18(20(15)28)25-9-8-22-19(27)11-25/h6-7,10,12-13,15,18,20,28H,3-5,8-9,11H2,1-2H3,(H,22,27)(H,24,29)/t15-,18-,20-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-1-propan-2-ylbenzimidazole-5-carboxamide?
N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-1-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-1-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 110163786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).