N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H20N4O2S2 — CID 55379250

IUPACN-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)N(Cc1ccco1)C1=CCCCC1
InChIInChI=1S/C19H20N4O2S2/c24-17(13-27-19-20-18(21-22-19)16-9-5-11-26-16)23(12-15-8-4-10-25-15)14-6-2-1-3-7-14/h4-6,8-11H,1-3,7,12-13H2,(H,20,21,22)
InChIKeyGKMWTYUCYKNXRJ-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.70
Rot. Bonds7

About N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 55379250) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID55379250
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC NameN-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)N(Cc1ccco1)C1=CCCCC1
InChIInChI=1S/C19H20N4O2S2/c24-17(13-27-19-20-18(21-22-19)16-9-5-11-26-16)23(12-15-8-4-10-25-15)14-6-2-1-3-7-14/h4-6,8-11H,1-3,7,12-13H2,(H,20,21,22)
InChIKeyGKMWTYUCYKNXRJ-UHFFFAOYSA-N
XLogP4.70
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 55379250) is N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(-c2cccs2)n1)N(Cc1ccco1)C1=CCCCC1.
What is the InChIKey of N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GKMWTYUCYKNXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c24-17(13-27-19-20-18(21-22-19)16-9-5-11-26-16)23(12-15-8-4-10-25-15)14-6-2-1-3-7-14/h4-6,8-11H,1-3,7,12-13H2,(H,20,21,22).
What are the key properties of N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 400.53 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55379250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).