1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C20H29N5OS — CID 84603272

IUPAC1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCCCn1c(SC(C)C(=O)N2CCCCC2CC)nnc1-c1ccncc1
InChIInChI=1S/C20H29N5OS/c1-4-13-25-18(16-9-11-21-12-10-16)22-23-20(25)27-15(3)19(26)24-14-7-6-8-17(24)5-2/h9-12,15,17H,4-8,13-14H2,1-3H3
InChIKeyUPDKVILLXFSIAP-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.02
Rot. Bonds7

About 1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 84603272) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID84603272
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Name1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCCCn1c(SC(C)C(=O)N2CCCCC2CC)nnc1-c1ccncc1
InChIInChI=1S/C20H29N5OS/c1-4-13-25-18(16-9-11-21-12-10-16)22-23-20(25)27-15(3)19(26)24-14-7-6-8-17(24)5-2/h9-12,15,17H,4-8,13-14H2,1-3H3
InChIKeyUPDKVILLXFSIAP-UHFFFAOYSA-N
XLogP4.02
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 78762737
N-cyclopropyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25162120
1-(2-methylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3152924
N-propan-2-yl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46811246
(2S)-N-ethyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8601433
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7988741
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 78764369
(2S)-1-(4-fluorophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7681880
(2R)-N-phenyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7681860
1-[(2S)-2-ethylpiperidin-1-yl]-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1456361
(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one
CID 93250399
N-(2,4-dimethylphenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78685063

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 84603272) is 1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CCCn1c(SC(C)C(=O)N2CCCCC2CC)nnc1-c1ccncc1.
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is UPDKVILLXFSIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-4-13-25-18(16-9-11-21-12-10-16)22-23-20(25)27-15(3)19(26)24-14-7-6-8-17(24)5-2/h9-12,15,17H,4-8,13-14H2,1-3H3.
What are the key properties of 1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 387.55 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 84603272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).