2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide

C18H23ClN4O2S2 — CID 71912479

IUPAC2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCn1c(CNC(=O)CC2(CC(=O)c3ccc(Cl)s3)CCCCC2)n[nH]c1=S
InChIInChI=1S/C18H23ClN4O2S2/c1-23-15(21-22-17(23)26)11-20-16(25)10-18(7-3-2-4-8-18)9-12(24)13-5-6-14(19)27-13/h5-6H,2-4,7-11H2,1H3,(H,20,25)(H,22,26)
InChIKeyKIHLTJURDCHXDD-UHFFFAOYSA-N
MW427.00 g/mol
LogP4.42
Rot. Bonds7

About 2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide

2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 71912479) has the molecular formula C18H23ClN4O2S2 and a molecular weight of 427.00 g/mol. Its IUPAC name is 2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID71912479
Molecular FormulaC18H23ClN4O2S2
Molecular Weight427.00 g/mol
Exact Mass426.10
IUPAC Name2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCn1c(CNC(=O)CC2(CC(=O)c3ccc(Cl)s3)CCCCC2)n[nH]c1=S
InChIInChI=1S/C18H23ClN4O2S2/c1-23-15(21-22-17(23)26)11-20-16(25)10-18(7-3-2-4-8-18)9-12(24)13-5-6-14(19)27-13/h5-6H,2-4,7-11H2,1H3,(H,20,25)(H,22,26)
InChIKeyKIHLTJURDCHXDD-UHFFFAOYSA-N
XLogP4.42
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.00
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide (CID 71912479) is 2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide is Cn1c(CNC(=O)CC2(CC(=O)c3ccc(Cl)s3)CCCCC2)n[nH]c1=S.
What is the InChIKey of 2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is KIHLTJURDCHXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S2/c1-23-15(21-22-17(23)26)11-20-16(25)10-18(7-3-2-4-8-18)9-12(24)13-5-6-14(19)27-13/h5-6H,2-4,7-11H2,1H3,(H,20,25)(H,22,26).
What are the key properties of 2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 427.00 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 71912479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).