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

C22H30N6O2S — CID 135922829

IUPAC(2S)-N-(ethylcarbamoyl)-2-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCCCCCn1c(S[C@@H](C)C(=O)NC(=O)NCC)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C22H30N6O2S/c1-4-6-7-10-13-28-19(17-14-24-18-12-9-8-11-16(17)18)26-27-22(28)31-15(3)20(29)25-21(30)23-5-2/h8-9,11-12,14-15,24H,4-7,10,13H2,1-3H3,(H2,23,25,29,30)/t15-/m0/s1
InChIKeyYLDFJLJVXICOMU-HNNXBMFYSA-N
MW442.59 g/mol
LogP4.33
Rot. Bonds10

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

(2S)-N-(ethylcarbamoyl)-2-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 135922829) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is (2S)-N-(ethylcarbamoyl)-2-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(ethylcarbamoyl)-2-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID135922829
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name(2S)-N-(ethylcarbamoyl)-2-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCCCCCn1c(S[C@@H](C)C(=O)NC(=O)NCC)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C22H30N6O2S/c1-4-6-7-10-13-28-19(17-14-24-18-12-9-8-11-16(17)18)26-27-22(28)31-15(3)20(29)25-21(30)23-5-2/h8-9,11-12,14-15,24H,4-7,10,13H2,1-3H3,(H2,23,25,29,30)/t15-/m0/s1
InChIKeyYLDFJLJVXICOMU-HNNXBMFYSA-N
XLogP4.33
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 135892354
N-(ethylcarbamoyl)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135710390
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 135724584
(2R)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 135724585
N-(ethylcarbamoyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3271619
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
ethyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136803232
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4172915
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 135840129
(2S)-N-(ethylcarbamoyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8892466
(2S)-N-(ethylcarbamoyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2638972
(2S)-N-cyclopropyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135724608

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(ethylcarbamoyl)-2-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(ethylcarbamoyl)-2-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 135922829) is (2S)-N-(ethylcarbamoyl)-2-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(ethylcarbamoyl)-2-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(ethylcarbamoyl)-2-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCCCCCn1c(S[C@@H](C)C(=O)NC(=O)NCC)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of (2S)-N-(ethylcarbamoyl)-2-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is YLDFJLJVXICOMU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-4-6-7-10-13-28-19(17-14-24-18-12-9-8-11-16(17)18)26-27-22(28)31-15(3)20(29)25-21(30)23-5-2/h8-9,11-12,14-15,24H,4-7,10,13H2,1-3H3,(H2,23,25,29,30)/t15-/m0/s1.
What are the key properties of (2S)-N-(ethylcarbamoyl)-2-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(ethylcarbamoyl)-2-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 442.59 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(ethylcarbamoyl)-2-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 135922829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).