N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H30N4O3S2 — CID 4881744

IUPACN-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H30N4O3S2/c1-16-8-10-19(11-9-16)25-17(2)23-24-22(25)30-14-21(27)26(18-6-4-3-5-7-18)20-12-13-31(28,29)15-20/h8-11,18,20H,3-7,12-15H2,1-2H3
InChIKeyKLCFRULWSDONTL-UHFFFAOYSA-N
MW462.64 g/mol
LogP3.32
Rot. Bonds6

About N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4881744) has the molecular formula C22H30N4O3S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4881744
Molecular FormulaC22H30N4O3S2
Molecular Weight462.64 g/mol
Exact Mass462.18
IUPAC NameN-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H30N4O3S2/c1-16-8-10-19(11-9-16)25-17(2)23-24-22(25)30-14-21(27)26(18-6-4-3-5-7-18)20-12-13-31(28,29)15-20/h8-11,18,20H,3-7,12-15H2,1-2H3
InChIKeyKLCFRULWSDONTL-UHFFFAOYSA-N
XLogP3.32
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4815098
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7987445
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7649037
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41184228
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 43031744
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 41153713
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24628239
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8564551
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4020913
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55392596
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43031888
N-cyclopentyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8724306

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4881744) is N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(C)nnc2SCC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KLCFRULWSDONTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S2/c1-16-8-10-19(11-9-16)25-17(2)23-24-22(25)30-14-21(27)26(18-6-4-3-5-7-18)20-12-13-31(28,29)15-20/h8-11,18,20H,3-7,12-15H2,1-2H3.
What are the key properties of N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 462.64 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4881744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).