2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide

C17H23N5O3S — CID 31026566

IUPAC2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccco2)n1CC(N)=O
InChIInChI=1S/C17H23N5O3S/c1-11-5-2-3-6-12(11)19-15(24)10-26-17-21-20-16(13-7-4-8-25-13)22(17)9-14(18)23/h4,7-8,11-12H,2-3,5-6,9-10H2,1H3,(H2,18,23)(H,19,24)/t11-,12+/m1/s1
InChIKeyWWSSEFRXPNCQAD-NEPJUHHUSA-N
MW377.47 g/mol
LogP1.81
Rot. Bonds7

About 2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide

2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide (PubChem CID 31026566) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
PubChem CID31026566
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccco2)n1CC(N)=O
InChIInChI=1S/C17H23N5O3S/c1-11-5-2-3-6-12(11)19-15(24)10-26-17-21-20-16(13-7-4-8-25-13)22(17)9-14(18)23/h4,7-8,11-12H,2-3,5-6,9-10H2,1H3,(H2,18,23)(H,19,24)/t11-,12+/m1/s1
InChIKeyWWSSEFRXPNCQAD-NEPJUHHUSA-N
XLogP1.81
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7951792
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 2586119
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11892784
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2659252
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11903440
2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7391079
2-[3-(furan-2-yl)-5-[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 42935997
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 124832736
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 41117817
(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 7816684
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7443014
N-cycloheptyl-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724317

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide (CID 31026566) is 2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide is C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccco2)n1CC(N)=O.
What is the InChIKey of 2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The InChIKey is WWSSEFRXPNCQAD-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-11-5-2-3-6-12(11)19-15(24)10-26-17-21-20-16(13-7-4-8-25-13)22(17)9-14(18)23/h4,7-8,11-12H,2-3,5-6,9-10H2,1H3,(H2,18,23)(H,19,24)/t11-,12+/m1/s1.
What are the key properties of 2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide has a molecular weight of 377.47 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 31026566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).