N-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide

C21H19N5O3S2 — CID 42018215

IUPACN-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NCc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H19N5O3S2/c27-18(9-10-26-19(24-25-21(26)30)17-4-2-12-31-17)22-13-14-5-7-15(8-6-14)23-20(28)16-3-1-11-29-16/h1-8,11-12H,9-10,13H2,(H,22,27)(H,23,28)(H,25,30)
InChIKeyPBMURXAVYAADPR-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.22
Rot. Bonds8

About N-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide

N-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide (PubChem CID 42018215) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide
PubChem CID42018215
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC NameN-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NCc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H19N5O3S2/c27-18(9-10-26-19(24-25-21(26)30)17-4-2-12-31-17)22-13-14-5-7-15(8-6-14)23-20(28)16-3-1-11-29-16/h1-8,11-12H,9-10,13H2,(H,22,27)(H,23,28)(H,25,30)
InChIKeyPBMURXAVYAADPR-UHFFFAOYSA-N
XLogP4.22
TPSA104.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide
CID 42018167
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-3-ylmethyl)propanamide
CID 55694179
N-[(4-bromothiophen-2-yl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 55866474
N-(furan-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 24539605
N-(3-methylbutyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18107709
N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 99813783
N-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 16606311
N-[2-(2-methylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 16574037
N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51230882
N-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide
CID 55855049
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide
CID 119033103
N-[4-[(3-phenylpropanoylamino)methyl]phenyl]furan-2-carboxamide
CID 42017934

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide (CID 42018215) is N-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide is O=C(CCn1c(-c2cccs2)n[nH]c1=S)NCc1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is PBMURXAVYAADPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c27-18(9-10-26-19(24-25-21(26)30)17-4-2-12-31-17)22-13-14-5-7-15(8-6-14)23-20(28)16-3-1-11-29-16/h1-8,11-12H,9-10,13H2,(H,22,27)(H,23,28)(H,25,30).
What are the key properties of N-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 453.55 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 42018215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).