(5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide

C23H30N4O2 — CID 27786498

IUPAC(5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NCCCn1cnc4ccccc41)(C3)C2
InChIInChI=1S/C23H30N4O2/c1-16(28)26-23-12-17-9-18(13-23)11-22(10-17,14-23)21(29)24-7-4-8-27-15-25-19-5-2-3-6-20(19)27/h2-3,5-6,15,17-18H,4,7-14H2,1H3,(H,24,29)(H,26,28)/t17-,18+,22?,23?
InChIKeyDDQIELBPMLZRJA-WVKNIADZSA-N
MW394.52 g/mol
LogP3.02
Rot. Bonds6

About (5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide

(5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide (PubChem CID 27786498) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide
PubChem CID27786498
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NCCCn1cnc4ccccc41)(C3)C2
InChIInChI=1S/C23H30N4O2/c1-16(28)26-23-12-17-9-18(13-23)11-22(10-17,14-23)21(29)24-7-4-8-27-15-25-19-5-2-3-6-20(19)27/h2-3,5-6,15,17-18H,4,7-14H2,1H3,(H,24,29)(H,26,28)/t17-,18+,22?,23?
InChIKeyDDQIELBPMLZRJA-WVKNIADZSA-N
XLogP3.02
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-N-[3-(benzimidazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 61250242
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
4-(acetamidomethyl)-N-[3-(benzimidazol-1-yl)propyl]benzamide
CID 17486518
3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide
CID 42944694
(5S,7S)-3-acetamido-N-[2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide
CID 98215067
3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide
CID 17485108
2-[(2R)-1-acetylpiperidin-2-yl]-N-[3-(benzimidazol-1-yl)propyl]acetamide
CID 95158428
2-[(2S)-1-acetylpiperidin-2-yl]-N-[3-(benzimidazol-1-yl)propyl]acetamide
CID 95158429
2-amino-N-[3-(benzimidazol-1-yl)propyl]-3-methylbutanamide
CID 61247629
(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide
CID 98422119
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
(2R)-N-[3-(benzimidazol-1-yl)propyl]pyrrolidine-2-carboxamide
CID 103813325

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide (CID 27786498) is (5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide is CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NCCCn1cnc4ccccc41)(C3)C2.
What is the InChIKey of (5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide?
The InChIKey is DDQIELBPMLZRJA-WVKNIADZSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-16(28)26-23-12-17-9-18(13-23)11-22(10-17,14-23)21(29)24-7-4-8-27-15-25-19-5-2-3-6-20(19)27/h2-3,5-6,15,17-18H,4,7-14H2,1H3,(H,24,29)(H,26,28)/t17-,18+,22?,23?.
What are the key properties of (5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide?
(5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide is sourced from PubChem (CID 27786498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).