(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide

C21H24N4O3S — CID 40719398

IUPAC(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESCc1occc1-c1nnc(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)n1-c1ccccc1
InChIInChI=1S/C21H24N4O3S/c1-14-18(10-12-27-14)19-23-24-21(25(19)16-7-4-3-5-8-16)29-15(2)20(26)22-13-17-9-6-11-28-17/h3-5,7-8,10,12,15,17H,6,9,11,13H2,1-2H3,(H,22,26)/t15-,17-/m0/s1
InChIKeyUSAPITYNQRJLRR-RDJZCZTQSA-N
MW412.52 g/mol
LogP3.61
Rot. Bonds7

About (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide

(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 40719398) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
PubChem CID40719398
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESCc1occc1-c1nnc(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)n1-c1ccccc1
InChIInChI=1S/C21H24N4O3S/c1-14-18(10-12-27-14)19-23-24-21(25(19)16-7-4-3-5-8-16)29-15(2)20(26)22-13-17-9-6-11-28-17/h3-5,7-8,10,12,15,17H,6,9,11,13H2,1-2H3,(H,22,26)/t15-,17-/m0/s1
InChIKeyUSAPITYNQRJLRR-RDJZCZTQSA-N
XLogP3.61
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide with MolForge

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Related Compounds

(2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40567768
N-cyclopropyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18080317
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46811185
(2R)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9457116
N-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46674939
N-(oxolan-2-ylmethyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17485614
(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40858495
(2R)-N-(cyclohexylmethyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40681873
1-(azepan-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 43014887
(2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40810513
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 42051872
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40798897

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 40719398) is (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is Cc1occc1-c1nnc(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)n1-c1ccccc1.
What is the InChIKey of (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The InChIKey is USAPITYNQRJLRR-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14-18(10-12-27-14)19-23-24-21(25(19)16-7-4-3-5-8-16)29-15(2)20(26)22-13-17-9-6-11-28-17/h3-5,7-8,10,12,15,17H,6,9,11,13H2,1-2H3,(H,22,26)/t15-,17-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 412.52 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 40719398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).