3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide

C21H29N5O3S — CID 46528193

IUPAC3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
SMILESCOc1ccc(C(NC(=O)CSc2nnc(C3CC3)n2CCC(N)=O)C(C)C)cc1
InChIInChI=1S/C21H29N5O3S/c1-13(2)19(14-6-8-16(29-3)9-7-14)23-18(28)12-30-21-25-24-20(15-4-5-15)26(21)11-10-17(22)27/h6-9,13,15,19H,4-5,10-12H2,1-3H3,(H2,22,27)(H,23,28)
InChIKeyYNUYXAYAARPHDF-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.65
Rot. Bonds11

About 3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide

3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide (PubChem CID 46528193) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
PubChem CID46528193
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
SMILESCOc1ccc(C(NC(=O)CSc2nnc(C3CC3)n2CCC(N)=O)C(C)C)cc1
InChIInChI=1S/C21H29N5O3S/c1-13(2)19(14-6-8-16(29-3)9-7-14)23-18(28)12-30-21-25-24-20(15-4-5-15)26(21)11-10-17(22)27/h6-9,13,15,19H,4-5,10-12H2,1-3H3,(H2,22,27)(H,23,28)
InChIKeyYNUYXAYAARPHDF-UHFFFAOYSA-N
XLogP2.65
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide 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

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46669128
3-[3-cyclopropyl-5-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 42936187
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46672881
3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46528202
3-[3-cyclopropyl-5-[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 55541806
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 46672754
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 42884380
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 857466
2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 46510904
2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 42936021
3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
CID 24649397
3-[3-cyclopropyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 31041207

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide (CID 46528193) is 3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide is COc1ccc(C(NC(=O)CSc2nnc(C3CC3)n2CCC(N)=O)C(C)C)cc1.
What is the InChIKey of 3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is YNUYXAYAARPHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-13(2)19(14-6-8-16(29-3)9-7-14)23-18(28)12-30-21-25-24-20(15-4-5-15)26(21)11-10-17(22)27/h6-9,13,15,19H,4-5,10-12H2,1-3H3,(H2,22,27)(H,23,28).
What are the key properties of 3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 431.56 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 46528193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).