N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide

C22H31N5O3 — CID 110163798

IUPACN-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
SMILESCC(C)c1nc2ccccc2n1CC(=O)N[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O
InChIInChI=1S/C22H31N5O3/c1-14(2)22-25-15-6-3-4-8-17(15)27(22)13-20(29)24-16-7-5-9-18(21(16)30)26-11-10-23-19(28)12-26/h3-4,6,8,14,16,18,21,30H,5,7,9-13H2,1-2H3,(H,23,28)(H,24,29)/t16-,18-,21-/m1/s1
InChIKeyBIAGFDCBDMIOKG-HGHGUNKESA-N
MW413.52 g/mol
LogP0.99
Rot. Bonds5

About N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide

N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide (PubChem CID 110163798) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
PubChem CID110163798
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC NameN-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
SMILESCC(C)c1nc2ccccc2n1CC(=O)N[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O
InChIInChI=1S/C22H31N5O3/c1-14(2)22-25-15-6-3-4-8-17(15)27(22)13-20(29)24-16-7-5-9-18(21(16)30)26-11-10-23-19(28)12-26/h3-4,6,8,14,16,18,21,30H,5,7,9-13H2,1-2H3,(H,23,28)(H,24,29)/t16-,18-,21-/m1/s1
InChIKeyBIAGFDCBDMIOKG-HGHGUNKESA-N
XLogP0.99
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 110128137
N-ethyl-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 17028648
N-phenyl-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 17028613
N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 110127670
N-benzyl-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 17028642
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
CID 110163643
2-[2-[(1R)-1-acetamidoethyl]benzimidazol-1-yl]-N-cyclopentylacetamide
CID 39730168
2-[2-(1-acetamidoethyl)benzimidazol-1-yl]-N-cyclopropylacetamide
CID 17029875
N-benzyl-N-cyclohexyl-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 16996581
N-(2-cyclohexyl-6-oxopiperidin-3-yl)-2-(2-methylbenzimidazol-1-yl)acetamide
CID 46952784
1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
CID 118790261
N-cyclopropyl-2-(2-methylbenzimidazol-1-yl)acetamide
CID 7755737

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide?
The IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide (CID 110163798) is N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide is CC(C)c1nc2ccccc2n1CC(=O)N[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O.
What is the InChIKey of N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide?
The InChIKey is BIAGFDCBDMIOKG-HGHGUNKESA-N. The full InChI is InChI=1S/C22H31N5O3/c1-14(2)22-25-15-6-3-4-8-17(15)27(22)13-20(29)24-16-7-5-9-18(21(16)30)26-11-10-23-19(28)12-26/h3-4,6,8,14,16,18,21,30H,5,7,9-13H2,1-2H3,(H,23,28)(H,24,29)/t16-,18-,21-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide?
N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide has a molecular weight of 413.52 g/mol, XLogP of 0.99, 5 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]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 110163798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).