(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

C18H20N6O2S — CID 135724584

IUPAC(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
InChIInChI=1S/C18H20N6O2S/c1-10(16(25)21-17(26)19-2)27-18-23-22-15(24(18)11-7-8-11)13-9-20-14-6-4-3-5-12(13)14/h3-6,9-11,20H,7-8H2,1-2H3,(H2,19,21,25,26)/t10-/m0/s1
InChIKeyMGQQOZTYGQFPBM-JTQLQIEISA-N
MW384.47 g/mol
LogP2.70
Rot. Bonds5

About (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 135724584) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID135724584
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
InChIInChI=1S/C18H20N6O2S/c1-10(16(25)21-17(26)19-2)27-18-23-22-15(24(18)11-7-8-11)13-9-20-14-6-4-3-5-12(13)14/h3-6,9-11,20H,7-8H2,1-2H3,(H2,19,21,25,26)/t10-/m0/s1
InChIKeyMGQQOZTYGQFPBM-JTQLQIEISA-N
XLogP2.70
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)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

(2R)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 135724585
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 135892354
(2S)-N-cyclopropyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135724608
(2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135892398
(2R)-N-cyclohexyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135724611
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 135840129
(2R)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 135724616
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 136772420
(2R)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 136772177
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7649168
3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135623263
2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-3-carboxamide
CID 169054028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (CID 135724584) is (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1.
What is the InChIKey of (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is MGQQOZTYGQFPBM-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-10(16(25)21-17(26)19-2)27-18-23-22-15(24(18)11-7-8-11)13-9-20-14-6-4-3-5-12(13)14/h3-6,9-11,20H,7-8H2,1-2H3,(H2,19,21,25,26)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 384.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 135724584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).