N-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide

C20H28N4O3 — CID 110158831

IUPACN-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1CCN(C(=O)CCc2nc3ccccc3[nH]2)CC[C@@H]1O
InChIInChI=1S/C20H28N4O3/c1-13(2)20(27)23-16-9-11-24(12-10-17(16)25)19(26)8-7-18-21-14-5-3-4-6-15(14)22-18/h3-6,13,16-17,25H,7-12H2,1-2H3,(H,21,22)(H,23,27)/t16-,17-/m0/s1
InChIKeyUBYDQERHCZDBDC-IRXDYDNUSA-N
MW372.47 g/mol
LogP1.62
Rot. Bonds5

About N-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide

N-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide (PubChem CID 110158831) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
PubChem CID110158831
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1CCN(C(=O)CCc2nc3ccccc3[nH]2)CC[C@@H]1O
InChIInChI=1S/C20H28N4O3/c1-13(2)20(27)23-16-9-11-24(12-10-17(16)25)19(26)8-7-18-21-14-5-3-4-6-15(14)22-18/h3-6,13,16-17,25H,7-12H2,1-2H3,(H,21,22)(H,23,27)/t16-,17-/m0/s1
InChIKeyUBYDQERHCZDBDC-IRXDYDNUSA-N
XLogP1.62
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
CID 110162800
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidine-3-sulfonamide
CID 154738785
3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 134700026
3-(1H-benzimidazol-2-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 154735503
3-(1H-benzimidazol-2-yl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 125021533
(2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide
CID 125008235
3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 17446698
ethyl (3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidine-3-carboxylate
CID 40512693
3-(1H-benzimidazol-2-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
CID 70764362
6-[4-[3-(1H-benzimidazol-2-yl)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 20972490
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide (CID 110158831) is N-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide is CC(C)C(=O)N[C@H]1CCN(C(=O)CCc2nc3ccccc3[nH]2)CC[C@@H]1O.
What is the InChIKey of N-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide?
The InChIKey is UBYDQERHCZDBDC-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-13(2)20(27)23-16-9-11-24(12-10-17(16)25)19(26)8-7-18-21-14-5-3-4-6-15(14)22-18/h3-6,13,16-17,25H,7-12H2,1-2H3,(H,21,22)(H,23,27)/t16-,17-/m0/s1.
What are the key properties of N-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide?
N-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide has a molecular weight of 372.47 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110158831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).