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

C16H26N4O3S2 — CID 7987445

IUPACN-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1nnc(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C16H26N4O3S2/c1-12-17-18-16(19(12)2)24-10-15(21)20(13-6-4-3-5-7-13)14-8-9-25(22,23)11-14/h13-14H,3-11H2,1-2H3/t14-/m0/s1
InChIKeyXLPBEVHWRAVRNA-AWEZNQCLSA-N
MW386.54 g/mol
LogP1.56
Rot. Bonds5

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

N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 7987445) has the molecular formula C16H26N4O3S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID7987445
Molecular FormulaC16H26N4O3S2
Molecular Weight386.54 g/mol
Exact Mass386.14
IUPAC NameN-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1nnc(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C16H26N4O3S2/c1-12-17-18-16(19(12)2)24-10-15(21)20(13-6-4-3-5-7-13)14-8-9-25(22,23)11-14/h13-14H,3-11H2,1-2H3/t14-/m0/s1
InChIKeyXLPBEVHWRAVRNA-AWEZNQCLSA-N
XLogP1.56
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4881744
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8564551
N-cyclopentyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8724306
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8890907
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-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
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-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 98416852
N-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 98416853
N-cyclohexyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41322725
N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-pyridin-2-ylsulfanylacetamide
CID 7376539
N-cyclopropyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7702404

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 7987445) is N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is Cc1nnc(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)n1C.
What is the InChIKey of N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is XLPBEVHWRAVRNA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N4O3S2/c1-12-17-18-16(19(12)2)24-10-15(21)20(13-6-4-3-5-7-13)14-8-9-25(22,23)11-14/h13-14H,3-11H2,1-2H3/t14-/m0/s1.
What are the key properties of N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 386.54 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 7987445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).