(3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide

C17H26N4O — CID 98357532

IUPAC(3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3C[C@@](C)(C1)C[C@@](C)(C3)C2)c1ncn[nH]1
InChIInChI=1S/C17H26N4O/c1-11(13-18-10-19-21-13)20-14(22)17-6-12-4-15(2,8-17)7-16(3,5-12)9-17/h10-12H,4-9H2,1-3H3,(H,20,22)(H,18,19,21)/t11-,12?,15+,16+,17?/m0/s1
InChIKeyDVMUNGJDPYIYGP-NQPVZTRWSA-N
MW302.42 g/mol
LogP2.98
Rot. Bonds3

About (3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide

(3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide (PubChem CID 98357532) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is (3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide
PubChem CID98357532
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name(3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3C[C@@](C)(C1)C[C@@](C)(C3)C2)c1ncn[nH]1
InChIInChI=1S/C17H26N4O/c1-11(13-18-10-19-21-13)20-14(22)17-6-12-4-15(2,8-17)7-16(3,5-12)9-17/h10-12H,4-9H2,1-3H3,(H,20,22)(H,18,19,21)/t11-,12?,15+,16+,17?/m0/s1
InChIKeyDVMUNGJDPYIYGP-NQPVZTRWSA-N
XLogP2.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]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-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 130162767
3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide
CID 112759840
(3R,5S)-3,5-dimethyl-N-propan-2-yladamantane-1-carboxamide
CID 92532292
N-[(2R)-1-hydroxypropan-2-yl]-3,5-dimethyladamantane-1-carboxamide
CID 79998676
3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide
CID 114168036
2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide
CID 103773704
1-cyano-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide
CID 113255770
N-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide
CID 79998668
N-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyladamantane-1-carboxamide
CID 103919782
1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 106281487
(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 80752979
1-cyclopropyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103912459

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide?
The IUPAC name of (3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide (CID 98357532) is (3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for (3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for (3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide is C[C@H](NC(=O)C12CC3C[C@@](C)(C1)C[C@@](C)(C3)C2)c1ncn[nH]1.
What is the InChIKey of (3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide?
The InChIKey is DVMUNGJDPYIYGP-NQPVZTRWSA-N. The full InChI is InChI=1S/C17H26N4O/c1-11(13-18-10-19-21-13)20-14(22)17-6-12-4-15(2,8-17)7-16(3,5-12)9-17/h10-12H,4-9H2,1-3H3,(H,20,22)(H,18,19,21)/t11-,12?,15+,16+,17?/m0/s1.
What are the key properties of (3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide?
(3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide has a molecular weight of 302.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 98357532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).