2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide

C18H26N6O3S — CID 51672917

IUPAC2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)n1N
InChIInChI=1S/C18H26N6O3S/c1-10-5-4-6-14(11(10)2)20-17(26)21-15(25)9-28-18-23-22-16(24(18)19)13-7-8-27-12(13)3/h7-8,10-11,14H,4-6,9,19H2,1-3H3,(H2,20,21,25,26)/t10-,11+,14-/m1/s1
InChIKeyBYWLMOYGAZJADU-UHIISALHSA-N
MW406.51 g/mol
LogP2.30
Rot. Bonds5

About 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide

2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide (PubChem CID 51672917) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide
PubChem CID51672917
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Name2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)n1N
InChIInChI=1S/C18H26N6O3S/c1-10-5-4-6-14(11(10)2)20-17(26)21-15(25)9-28-18-23-22-16(24(18)19)13-7-8-27-12(13)3/h7-8,10-11,14H,4-6,9,19H2,1-3H3,(H2,20,21,25,26)/t10-,11+,14-/m1/s1
InChIKeyBYWLMOYGAZJADU-UHIISALHSA-N
XLogP2.30
TPSA128.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide with MolForge

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Related Compounds

2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 4611668
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11920358
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 4832445
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11925786
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11908078
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11923208
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide
CID 37324425
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-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide
CID 29338300
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-[[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-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7955080

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide (CID 51672917) is 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide is Cc1occc1-c1nnc(SCC(=O)NC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide?
The InChIKey is BYWLMOYGAZJADU-UHIISALHSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-10-5-4-6-14(11(10)2)20-17(26)21-15(25)9-28-18-23-22-16(24(18)19)13-7-8-27-12(13)3/h7-8,10-11,14H,4-6,9,19H2,1-3H3,(H2,20,21,25,26)/t10-,11+,14-/m1/s1.
What are the key properties of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide?
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide has a molecular weight of 406.51 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide is sourced from PubChem (CID 51672917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).