N-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C28H29N5O2S — CID 37060492

IUPACN-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)N(Cc3ccco3)C3=CCCCC3)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C28H29N5O2S/c1-20-10-11-24(17-21(20)2)33-27(22-12-14-29-15-13-22)30-31-28(33)36-19-26(34)32(18-25-9-6-16-35-25)23-7-4-3-5-8-23/h6-7,9-17H,3-5,8,18-19H2,1-2H3
InChIKeyVBGZAIRCYHBQNT-UHFFFAOYSA-N
MW499.64 g/mol
LogP6.12
Rot. Bonds8

About N-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

N-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 37060492) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID37060492
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC NameN-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)N(Cc3ccco3)C3=CCCCC3)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C28H29N5O2S/c1-20-10-11-24(17-21(20)2)33-27(22-12-14-29-15-13-22)30-31-28(33)36-19-26(34)32(18-25-9-6-16-35-25)23-7-4-3-5-8-23/h6-7,9-17H,3-5,8,18-19H2,1-2H3
InChIKeyVBGZAIRCYHBQNT-UHFFFAOYSA-N
XLogP6.12
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(2-methylphenyl)sulfanylacetamide
CID 60561758
N-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40568218
N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55378785
N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 55379270
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 7628963
N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 51481266
N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 37285451
N-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 37060484
N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 17454394
N-(furan-2-ylmethyl)-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895274
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 24566048
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 31802540

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of N-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 37060492) is N-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for N-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for N-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is Cc1ccc(-n2c(SCC(=O)N(Cc3ccco3)C3=CCCCC3)nnc2-c2ccncc2)cc1C.
What is the InChIKey of N-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is VBGZAIRCYHBQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-20-10-11-24(17-21(20)2)33-27(22-12-14-29-15-13-22)30-31-28(33)36-19-26(34)32(18-25-9-6-16-35-25)23-7-4-3-5-8-23/h6-7,9-17H,3-5,8,18-19H2,1-2H3.
What are the key properties of N-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
N-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 499.64 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 37060492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).