N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H30N4O3S — CID 7391068

IUPACN-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)N[C@H]2CCCC[C@H]2C)n1C[C@@H]1CCCO1
InChIInChI=1S/C21H30N4O3S/c1-14-6-3-4-8-18(14)22-19(26)13-29-21-24-23-20(17-9-11-27-15(17)2)25(21)12-16-7-5-10-28-16/h9,11,14,16,18H,3-8,10,12-13H2,1-2H3,(H,22,26)/t14-,16+,18+/m1/s1
InChIKeyRLVRBJJOQZAOJS-HFTRVMKXSA-N
MW418.56 g/mol
LogP3.81
Rot. Bonds7

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

N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7391068) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7391068
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)N[C@H]2CCCC[C@H]2C)n1C[C@@H]1CCCO1
InChIInChI=1S/C21H30N4O3S/c1-14-6-3-4-8-18(14)22-19(26)13-29-21-24-23-20(17-9-11-27-15(17)2)25(21)12-16-7-5-10-28-16/h9,11,14,16,18H,3-8,10,12-13H2,1-2H3,(H,22,26)/t14-,16+,18+/m1/s1
InChIKeyRLVRBJJOQZAOJS-HFTRVMKXSA-N
XLogP3.81
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213556
2-[[5-(2-methylfuran-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7390923
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2652001
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
N-(2-ethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213652
N-[(4-chlorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19726029
2-[[5-(2-methylfuran-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7390958
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3501497
N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19725994
methyl 4,5-dimethyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19725955
N-(1,3-benzothiazol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19726017
2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 17378131

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7391068) is N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1occc1-c1nnc(SCC(=O)N[C@H]2CCCC[C@H]2C)n1C[C@@H]1CCCO1.
What is the InChIKey of N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RLVRBJJOQZAOJS-HFTRVMKXSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-14-6-3-4-8-18(14)22-19(26)13-29-21-24-23-20(17-9-11-27-15(17)2)25(21)12-16-7-5-10-28-16/h9,11,14,16,18H,3-8,10,12-13H2,1-2H3,(H,22,26)/t14-,16+,18+/m1/s1.
What are the key properties of N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 418.56 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7391068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).