N-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide

C19H21N5O3S — CID 50948922

IUPACN-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)CCNC(=O)c2ccc(CSc3ncn[nH]3)o2)c1
InChIInChI=1S/C19H21N5O3S/c1-12-3-4-13(2)15(9-12)23-17(25)7-8-20-18(26)16-6-5-14(27-16)10-28-19-21-11-22-24-19/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,26)(H,23,25)(H,21,22,24)
InChIKeyKSXSUFVJKOQLQG-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.07
Rot. Bonds8

About N-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide

N-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide (PubChem CID 50948922) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
PubChem CID50948922
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)CCNC(=O)c2ccc(CSc3ncn[nH]3)o2)c1
InChIInChI=1S/C19H21N5O3S/c1-12-3-4-13(2)15(9-12)23-17(25)7-8-20-18(26)16-6-5-14(27-16)10-28-19-21-11-22-24-19/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,26)(H,23,25)(H,21,22,24)
InChIKeyKSXSUFVJKOQLQG-UHFFFAOYSA-N
XLogP3.07
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The IUPAC name of N-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide (CID 50948922) is N-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide is Cc1ccc(C)c(NC(=O)CCNC(=O)c2ccc(CSc3ncn[nH]3)o2)c1.
What is the InChIKey of N-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The InChIKey is KSXSUFVJKOQLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-12-3-4-13(2)15(9-12)23-17(25)7-8-20-18(26)16-6-5-14(27-16)10-28-19-21-11-22-24-19/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,26)(H,23,25)(H,21,22,24).
What are the key properties of N-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
N-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide is sourced from PubChem (CID 50948922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).