2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide

C19H26N6O2S — CID 56578117

IUPAC2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C19H26N6O2S/c1-12(2)16(22-18(27)21-10-13-6-4-3-5-7-13)17(26)20-11-15-23-24-19(28)25(15)14-8-9-14/h3-7,12,14,16H,8-11H2,1-2H3,(H,20,26)(H,24,28)(H2,21,22,27)
InChIKeyNTPAJQNPHRLDRS-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.42
Rot. Bonds8

About 2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide

2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide (PubChem CID 56578117) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide
PubChem CID56578117
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC Name2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C19H26N6O2S/c1-12(2)16(22-18(27)21-10-13-6-4-3-5-7-13)17(26)20-11-15-23-24-19(28)25(15)14-8-9-14/h3-7,12,14,16H,8-11H2,1-2H3,(H,20,26)(H,24,28)(H2,21,22,27)
InChIKeyNTPAJQNPHRLDRS-UHFFFAOYSA-N
XLogP2.42
TPSA103.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide 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

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide
CID 95907881
2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
CID 119502329
4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 56576469
2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide
CID 78854431
2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 55596529
N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 56537603
1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 56578150
1-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119167348
2-(benzylcarbamoylamino)-N,3-dimethyl-N-pyrrolidin-3-ylbutanamide
CID 119552532
5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
CID 56576475
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 55544274

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide?
The IUPAC name of 2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide (CID 56578117) is 2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide is CC(C)C(NC(=O)NCc1ccccc1)C(=O)NCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide?
The InChIKey is NTPAJQNPHRLDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2S/c1-12(2)16(22-18(27)21-10-13-6-4-3-5-7-13)17(26)20-11-15-23-24-19(28)25(15)14-8-9-14/h3-7,12,14,16H,8-11H2,1-2H3,(H,20,26)(H,24,28)(H2,21,22,27).
What are the key properties of 2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide?
2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide has a molecular weight of 402.52 g/mol, XLogP of 2.42, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide is sourced from PubChem (CID 56578117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).