N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

C18H26N6O2S — CID 40818965

IUPACN-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(C)n2nc(SCC(=O)NC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)nc2n1
InChIInChI=1S/C18H26N6O2S/c1-10-6-5-7-14(13(10)4)20-17(26)21-15(25)9-27-18-22-16-19-11(2)8-12(3)24(16)23-18/h8,10,13-14H,5-7,9H2,1-4H3,(H2,20,21,25,26)/t10-,13-,14+/m0/s1
InChIKeySMWHIUNCCHRIQD-LEWSCRJBSA-N
MW390.51 g/mol
LogP2.48
Rot. Bonds4

About N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 40818965) has the molecular formula C18H26N6O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID40818965
Molecular FormulaC18H26N6O2S
Molecular Weight390.51 g/mol
Exact Mass390.18
IUPAC NameN-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(C)n2nc(SCC(=O)NC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)nc2n1
InChIInChI=1S/C18H26N6O2S/c1-10-6-5-7-14(13(10)4)20-17(26)21-15(25)9-27-18-22-16-19-11(2)8-12(3)24(16)23-18/h8,10,13-14H,5-7,9H2,1-4H3,(H2,20,21,25,26)/t10-,13-,14+/m0/s1
InChIKeySMWHIUNCCHRIQD-LEWSCRJBSA-N
XLogP2.48
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(2,3-dimethylcyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 4099833
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2361363
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7940447
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2511361
N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 124733697
N-cyclopropyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide
CID 47393944
ethyl N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]carbamate
CID 2438209
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 92654730
N-(4,6-dimethylpyrimidin-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 15883017
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 46525765
N-(2,3-dimethylcyclohexyl)-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 15997097
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3974401

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (CID 40818965) is N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(C)n2nc(SCC(=O)NC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)nc2n1.
What is the InChIKey of N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is SMWHIUNCCHRIQD-LEWSCRJBSA-N. The full InChI is InChI=1S/C18H26N6O2S/c1-10-6-5-7-14(13(10)4)20-17(26)21-15(25)9-27-18-22-16-19-11(2)8-12(3)24(16)23-18/h8,10,13-14H,5-7,9H2,1-4H3,(H2,20,21,25,26)/t10-,13-,14+/m0/s1.
What are the key properties of N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 390.51 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 40818965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).