N-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide

C18H25N5O2S2 — CID 55855049

IUPACN-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NCCNC(=O)C1CCCCC1
InChIInChI=1S/C18H25N5O2S2/c24-15(19-9-10-20-17(25)13-5-2-1-3-6-13)8-11-23-16(21-22-18(23)26)14-7-4-12-27-14/h4,7,12-13H,1-3,5-6,8-11H2,(H,19,24)(H,20,25)(H,22,26)
InChIKeyZKGVUUBLGDXXAZ-UHFFFAOYSA-N
MW407.57 g/mol
LogP2.87
Rot. Bonds8

About N-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide

N-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide (PubChem CID 55855049) has the molecular formula C18H25N5O2S2 and a molecular weight of 407.57 g/mol. Its IUPAC name is N-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide
PubChem CID55855049
Molecular FormulaC18H25N5O2S2
Molecular Weight407.57 g/mol
Exact Mass407.14
IUPAC NameN-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NCCNC(=O)C1CCCCC1
InChIInChI=1S/C18H25N5O2S2/c24-15(19-9-10-20-17(25)13-5-2-1-3-6-13)8-11-23-16(21-22-18(23)26)14-7-4-12-27-14/h4,7,12-13H,1-3,5-6,8-11H2,(H,19,24)(H,20,25)(H,22,26)
InChIKeyZKGVUUBLGDXXAZ-UHFFFAOYSA-N
XLogP2.87
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide (CID 55855049) is N-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide is O=C(CCn1c(-c2cccs2)n[nH]c1=S)NCCNC(=O)C1CCCCC1.
What is the InChIKey of N-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide?
The InChIKey is ZKGVUUBLGDXXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S2/c24-15(19-9-10-20-17(25)13-5-2-1-3-6-13)8-11-23-16(21-22-18(23)26)14-7-4-12-27-14/h4,7,12-13H,1-3,5-6,8-11H2,(H,19,24)(H,20,25)(H,22,26).
What are the key properties of N-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide?
N-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide has a molecular weight of 407.57 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 55855049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).