N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide

C20H18F3N3O3S — CID 24549073

IUPACN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCOc1cc(CCNC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)ccc1OC(F)F
InChIInChI=1S/C20H18F3N3O3S/c1-28-17-10-12(2-7-16(17)29-19(22)23)8-9-24-18(27)15-11-25-20(30)26(15)14-5-3-13(21)4-6-14/h2-7,10-11,19H,8-9H2,1H3,(H,24,27)(H,25,30)
InChIKeyVTUZZZAMEJHVBI-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.26
Rot. Bonds8

About N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide

N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 24549073) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID24549073
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC NameN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCOc1cc(CCNC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)ccc1OC(F)F
InChIInChI=1S/C20H18F3N3O3S/c1-28-17-10-12(2-7-16(17)29-19(22)23)8-9-24-18(27)15-11-25-20(30)26(15)14-5-3-13(21)4-6-14/h2-7,10-11,19H,8-9H2,1H3,(H,24,27)(H,25,30)
InChIKeyVTUZZZAMEJHVBI-UHFFFAOYSA-N
XLogP4.26
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3,4-trimethoxybenzamide
CID 9482367
N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-fluoro-2-methylbenzamide
CID 60618472
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methoxy-4-methylbenzamide
CID 8528927
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-(methoxymethyl)benzamide
CID 9482427
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-(5-methylpyrazol-1-yl)benzamide
CID 9482509
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 27883567
2-bromo-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzamide
CID 17480805
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-methylbenzamide
CID 27883593
1-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methylpyrazole-4-carboxamide
CID 24629688
1-amino-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]cyclopropane-1-carboxamide
CID 65464069
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200274

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 24549073) is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide is COc1cc(CCNC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)ccc1OC(F)F.
What is the InChIKey of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is VTUZZZAMEJHVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-28-17-10-12(2-7-16(17)29-19(22)23)8-9-24-18(27)15-11-25-20(30)26(15)14-5-3-13(21)4-6-14/h2-7,10-11,19H,8-9H2,1H3,(H,24,27)(H,25,30).
What are the key properties of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 437.44 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 24549073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).