3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide

C21H27N5O2S — CID 18290455

IUPAC3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SC(C(=O)N2CCCCC2)c2ccccc2)n1C1CC1
InChIInChI=1S/C21H27N5O2S/c22-17(27)11-12-18-23-24-21(26(18)16-9-10-16)29-19(15-7-3-1-4-8-15)20(28)25-13-5-2-6-14-25/h1,3-4,7-8,16,19H,2,5-6,9-14H2,(H2,22,27)
InChIKeyCNHOMMKHYUTOJG-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.88
Rot. Bonds8

About 3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide

3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 18290455) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide
PubChem CID18290455
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SC(C(=O)N2CCCCC2)c2ccccc2)n1C1CC1
InChIInChI=1S/C21H27N5O2S/c22-17(27)11-12-18-23-24-21(26(18)16-9-10-16)29-19(15-7-3-1-4-8-15)20(28)25-13-5-2-6-14-25/h1,3-4,7-8,16,19H,2,5-6,9-14H2,(H2,22,27)
InChIKeyCNHOMMKHYUTOJG-UHFFFAOYSA-N
XLogP2.88
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 24574019
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 41095555
3-cyclopropyl-2-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]sulfanylquinazolin-4-one
CID 8981712
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 78811996
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 75856525
2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone
CID 46647295
3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
CID 42936194
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7702693
(2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 27046494
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 16604123
2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 18147013
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-piperidin-1-ylethanone
CID 46673073

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide (CID 18290455) is 3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide is NC(=O)CCc1nnc(SC(C(=O)N2CCCCC2)c2ccccc2)n1C1CC1.
What is the InChIKey of 3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is CNHOMMKHYUTOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c22-17(27)11-12-18-23-24-21(26(18)16-9-10-16)29-19(15-7-3-1-4-8-15)20(28)25-13-5-2-6-14-25/h1,3-4,7-8,16,19H,2,5-6,9-14H2,(H2,22,27).
What are the key properties of 3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide?
3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 413.55 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 18290455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).