1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C17H21N5O3S — CID 31125619

IUPAC1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(c1ccc([C@@H]2CCCN2C(=O)Cn2cncn2)s1)N1CCOCC1
InChIInChI=1S/C17H21N5O3S/c23-16(10-21-12-18-11-19-21)22-5-1-2-13(22)14-3-4-15(26-14)17(24)20-6-8-25-9-7-20/h3-4,11-13H,1-2,5-10H2/t13-/m0/s1
InChIKeyLUVKAODVYCLLJT-ZDUSSCGKSA-N
MW375.45 g/mol
LogP1.18
Rot. Bonds4

About 1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 31125619) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID31125619
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(c1ccc([C@@H]2CCCN2C(=O)Cn2cncn2)s1)N1CCOCC1
InChIInChI=1S/C17H21N5O3S/c23-16(10-21-12-18-11-19-21)22-5-1-2-13(22)14-3-4-15(26-14)17(24)20-6-8-25-9-7-20/h3-4,11-13H,1-2,5-10H2/t13-/m0/s1
InChIKeyLUVKAODVYCLLJT-ZDUSSCGKSA-N
XLogP1.18
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[1-(5-ethyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-morpholin-4-ylmethanone
CID 45213659
(6-amino-3-pyridinyl)-[2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone
CID 45214303
[5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone
CID 45233811
[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 154891880
1-[(2R)-2-methylpyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 143979250
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 66260539
1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95329045
(E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 29150250
(4-hydroxypiperidin-1-yl)-[5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]methanone
CID 45218829
(4-hydroxypiperidin-1-yl)-[5-[(2R)-1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]methanone
CID 31054211
[4-(morpholine-4-carbonyl)piperazin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone
CID 45204442
2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-2-yl]acetic acid
CID 54899337

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 31125619) is 1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is O=C(c1ccc([C@@H]2CCCN2C(=O)Cn2cncn2)s1)N1CCOCC1.
What is the InChIKey of 1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is LUVKAODVYCLLJT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N5O3S/c23-16(10-21-12-18-11-19-21)22-5-1-2-13(22)14-3-4-15(26-14)17(24)20-6-8-25-9-7-20/h3-4,11-13H,1-2,5-10H2/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 375.45 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 31125619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).