N-cyclohexyl-2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H26N4O3S — CID 3181292

IUPACN-cyclohexyl-2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1
InChIInChI=1S/C18H26N4O3S/c1-24-11-6-10-22-17(15-9-5-12-25-15)20-21-18(22)26-13-16(23)19-14-7-3-2-4-8-14/h5,9,12,14H,2-4,6-8,10-11,13H2,1H3,(H,19,23)
InChIKeyGPCBEACRWQFNAG-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.12
Rot. Bonds9

About N-cyclohexyl-2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3181292) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3181292
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC NameN-cyclohexyl-2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1
InChIInChI=1S/C18H26N4O3S/c1-24-11-6-10-22-17(15-9-5-12-25-15)20-21-18(22)26-13-16(23)19-14-7-3-2-4-8-14/h5,9,12,14H,2-4,6-8,10-11,13H2,1H3,(H,19,23)
InChIKeyGPCBEACRWQFNAG-UHFFFAOYSA-N
XLogP3.12
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3181292) is N-cyclohexyl-2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1.
What is the InChIKey of N-cyclohexyl-2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GPCBEACRWQFNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-24-11-6-10-22-17(15-9-5-12-25-15)20-21-18(22)26-13-16(23)19-14-7-3-2-4-8-14/h5,9,12,14H,2-4,6-8,10-11,13H2,1H3,(H,19,23).
What are the key properties of N-cyclohexyl-2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 378.50 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3181292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).