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

C19H22N6O2S — CID 135892354

IUPAC(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
InChIInChI=1S/C19H22N6O2S/c1-3-20-18(27)22-17(26)11(2)28-19-24-23-16(25(19)12-8-9-12)14-10-21-15-7-5-4-6-13(14)15/h4-7,10-12,21H,3,8-9H2,1-2H3,(H2,20,22,26,27)/t11-/m0/s1
InChIKeyXUJVDDICILTCHA-NSHDSACASA-N
MW398.49 g/mol
LogP3.09
Rot. Bonds6

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

(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide (PubChem CID 135892354) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
PubChem CID135892354
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
InChIInChI=1S/C19H22N6O2S/c1-3-20-18(27)22-17(26)11(2)28-19-24-23-16(25(19)12-8-9-12)14-10-21-15-7-5-4-6-13(14)15/h4-7,10-12,21H,3,8-9H2,1-2H3,(H2,20,22,26,27)/t11-/m0/s1
InChIKeyXUJVDDICILTCHA-NSHDSACASA-N
XLogP3.09
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(ethylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide (CID 135892354) is (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide is CCNC(=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-(ethylcarbamoyl)propanamide?
The InChIKey is XUJVDDICILTCHA-NSHDSACASA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-3-20-18(27)22-17(26)11(2)28-19-24-23-16(25(19)12-8-9-12)14-10-21-15-7-5-4-6-13(14)15/h4-7,10-12,21H,3,8-9H2,1-2H3,(H2,20,22,26,27)/t11-/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-(ethylcarbamoyl)propanamide?
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide has a molecular weight of 398.49 g/mol, XLogP of 3.09, 6 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-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 135892354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).