N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide

C21H19N5O3S2 — CID 3207162

IUPACN-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide
SMILESCCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)nnc1-c1cccs1
InChIInChI=1S/C21H19N5O3S2/c1-2-26-19(17-6-4-12-30-17)24-25-21(26)31-13-18(27)22-14-7-9-15(10-8-14)23-20(28)16-5-3-11-29-16/h3-12H,2,13H2,1H3,(H,22,27)(H,23,28)
InChIKeyQCBDRMQOUHIANR-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.60
Rot. Bonds8

About N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide

N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide (PubChem CID 3207162) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide
PubChem CID3207162
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC NameN-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide
SMILESCCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)nnc1-c1cccs1
InChIInChI=1S/C21H19N5O3S2/c1-2-26-19(17-6-4-12-30-17)24-25-21(26)31-13-18(27)22-14-7-9-15(10-8-14)23-20(28)16-5-3-11-29-16/h3-12H,2,13H2,1H3,(H,22,27)(H,23,28)
InChIKeyQCBDRMQOUHIANR-UHFFFAOYSA-N
XLogP4.60
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide with MolForge

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Related Compounds

2-((5-(2-Furyl)-4-ME-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 645315
2-((4-Ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 3149095
2-{[4-(2-furylmethyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 829924
N-({[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-N'-methylurea
CID 990336
2-[5-Furan-2-yl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(2-methoxy-phenyl)-acetamide
CID 3214961
10-(((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl)thio)acetyl)-10H-phenothiazine
CID 1319471
N-[4-(Dimethylamino)phenyl]-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1081731
2-{[4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-[4-(aminosulfonyl)phenyl]acetamide
CID 3678971
2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)-N-(2-methoxyphenyl)acetamide
CID 663014
2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)-N-(3-fluorophenyl)acetamide
CID 1258823
Furan-2-carboxylic acid {2,5-dimethoxy-4-[2-(4-methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-phenyl}-amide
CID 646878
2-(5-Furan-2-yl-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 648202

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide (CID 3207162) is N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide is CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)nnc1-c1cccs1.
What is the InChIKey of N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide?
The InChIKey is QCBDRMQOUHIANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-2-26-19(17-6-4-12-30-17)24-25-21(26)31-13-18(27)22-14-7-9-15(10-8-14)23-20(28)16-5-3-11-29-16/h3-12H,2,13H2,1H3,(H,22,27)(H,23,28).
What are the key properties of N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide?
N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide has a molecular weight of 453.55 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 3207162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).