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

C23H28N4O2S — CID 40567768

IUPAC(2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1occc1-c1nnc(S[C@@H](C)C(=O)NCC2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C23H28N4O2S/c1-16-20(13-14-29-16)21-25-26-23(27(21)19-11-7-4-8-12-19)30-17(2)22(28)24-15-18-9-5-3-6-10-18/h4,7-8,11-14,17-18H,3,5-6,9-10,15H2,1-2H3,(H,24,28)/t17-/m0/s1
InChIKeyQPBBLUGOOHGAMR-KRWDZBQOSA-N
MW424.57 g/mol
LogP5.01
Rot. Bonds7

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

(2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 40567768) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is (2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID40567768
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name(2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1occc1-c1nnc(S[C@@H](C)C(=O)NCC2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C23H28N4O2S/c1-16-20(13-14-29-16)21-25-26-23(27(21)19-11-7-4-8-12-19)30-17(2)22(28)24-15-18-9-5-3-6-10-18/h4,7-8,11-14,17-18H,3,5-6,9-10,15H2,1-2H3,(H,24,28)/t17-/m0/s1
InChIKeyQPBBLUGOOHGAMR-KRWDZBQOSA-N
XLogP5.01
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2R)-N-(cyclohexylmethyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40681873
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-(cyclohexylmethyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55385621
1-(azepan-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 43014887
N-cyclopropyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 43031810
(2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40795786
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40967916
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24651668

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 40567768) is (2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1occc1-c1nnc(S[C@@H](C)C(=O)NCC2CCCCC2)n1-c1ccccc1.
What is the InChIKey of (2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is QPBBLUGOOHGAMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-16-20(13-14-29-16)21-25-26-23(27(21)19-11-7-4-8-12-19)30-17(2)22(28)24-15-18-9-5-3-6-10-18/h4,7-8,11-14,17-18H,3,5-6,9-10,15H2,1-2H3,(H,24,28)/t17-/m0/s1.
What are the key properties of (2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 424.57 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 40567768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).