(5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone

C18H26N4OS — CID 95632760

IUPAC(5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCCc1sc(C(=O)N2CCC[C@H]2c2nncn2CC(C)C)cc1C
InChIInChI=1S/C18H26N4OS/c1-5-15-13(4)9-16(24-15)18(23)22-8-6-7-14(22)17-20-19-11-21(17)10-12(2)3/h9,11-12,14H,5-8,10H2,1-4H3/t14-/m0/s1
InChIKeyWYQXUZSYXHQWLQ-AWEZNQCLSA-N
MW346.50 g/mol
LogP3.84
Rot. Bonds5

About (5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone

(5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 95632760) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is (5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID95632760
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name(5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCCc1sc(C(=O)N2CCC[C@H]2c2nncn2CC(C)C)cc1C
InChIInChI=1S/C18H26N4OS/c1-5-15-13(4)9-16(24-15)18(23)22-8-6-7-14(22)17-20-19-11-21(17)10-12(2)3/h9,11-12,14H,5-8,10H2,1-4H3/t14-/m0/s1
InChIKeyWYQXUZSYXHQWLQ-AWEZNQCLSA-N
XLogP3.84
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 97161007
[2-(ethylamino)-1,3-thiazol-4-yl]-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 97099997
(2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
CID 95773931
3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
CID 95981099
N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide
CID 71874868
N-[2-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide
CID 97027190
(5-ethyl-4-methylthiophen-2-yl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 46483058
3-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115395675
1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione
CID 95981141
(5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 75447707
3-cyclohexyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115395572
4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 78980348

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone (CID 95632760) is (5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone is CCc1sc(C(=O)N2CCC[C@H]2c2nncn2CC(C)C)cc1C.
What is the InChIKey of (5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is WYQXUZSYXHQWLQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-5-15-13(4)9-16(24-15)18(23)22-8-6-7-14(22)17-20-19-11-21(17)10-12(2)3/h9,11-12,14H,5-8,10H2,1-4H3/t14-/m0/s1.
What are the key properties of (5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
(5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 346.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95632760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).