N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C18H17F2N5O2S2 — CID 55501653

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCNC(=O)C(NC(=O)CCn1c(-c2cccs2)n[nH]c1=S)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N5O2S2/c1-21-17(27)15(10-4-5-11(19)12(20)9-10)22-14(26)6-7-25-16(23-24-18(25)28)13-3-2-8-29-13/h2-5,8-9,15H,6-7H2,1H3,(H,21,27)(H,22,26)(H,24,28)
InChIKeyWZPSGWKNOXXKFC-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.94
Rot. Bonds7

About N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 55501653) has the molecular formula C18H17F2N5O2S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID55501653
Molecular FormulaC18H17F2N5O2S2
Molecular Weight437.50 g/mol
Exact Mass437.08
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCNC(=O)C(NC(=O)CCn1c(-c2cccs2)n[nH]c1=S)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N5O2S2/c1-21-17(27)15(10-4-5-11(19)12(20)9-10)22-14(26)6-7-25-16(23-24-18(25)28)13-3-2-8-29-13/h2-5,8-9,15H,6-7H2,1H3,(H,21,27)(H,22,26)(H,24,28)
InChIKeyWZPSGWKNOXXKFC-UHFFFAOYSA-N
XLogP2.94
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
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N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51949761
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
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N-(3-methylbutyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18107709
N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51230882
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 55836058
N-(4-ethylphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
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N-[2-(2-methylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 16574037
N-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46587972
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
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N-[(4-bromothiophen-2-yl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
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N-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 46652536

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 55501653) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is CNC(=O)C(NC(=O)CCn1c(-c2cccs2)n[nH]c1=S)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is WZPSGWKNOXXKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O2S2/c1-21-17(27)15(10-4-5-11(19)12(20)9-10)22-14(26)6-7-25-16(23-24-18(25)28)13-3-2-8-29-13/h2-5,8-9,15H,6-7H2,1H3,(H,21,27)(H,22,26)(H,24,28).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 437.50 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 55501653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).