N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide

C23H22FN3O2S — CID 46645988

IUPACN-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)CSc1cc(C(=O)NC2CC2)c2ccccc2n1
InChIInChI=1S/C23H22FN3O2S/c1-27(13-15-6-8-16(24)9-7-15)22(28)14-30-21-12-19(23(29)25-17-10-11-17)18-4-2-3-5-20(18)26-21/h2-9,12,17H,10-11,13-14H2,1H3,(H,25,29)
InChIKeyWSWDNGOMVZTJSF-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.02
Rot. Bonds7

About N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide

N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide (PubChem CID 46645988) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
PubChem CID46645988
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC NameN-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)CSc1cc(C(=O)NC2CC2)c2ccccc2n1
InChIInChI=1S/C23H22FN3O2S/c1-27(13-15-6-8-16(24)9-7-15)22(28)14-30-21-12-19(23(29)25-17-10-11-17)18-4-2-3-5-20(18)26-21/h2-9,12,17H,10-11,13-14H2,1H3,(H,25,29)
InChIKeyWSWDNGOMVZTJSF-UHFFFAOYSA-N
XLogP4.02
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27625913
N-cyclopropyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27624686
N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 17413281
N-cyclopentyl-2-(4-fluorophenyl)sulfanylquinoline-4-carboxamide
CID 4185757
N-cyclopropyl-2-[methyl-[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]acetamide
CID 25337709
N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 46645921
N-benzyl-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2531105
2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 71864722
N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 39006337
N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27626666
N-cyclopropyl-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
CID 5216224
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 27624413

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The IUPAC name of N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide (CID 46645988) is N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide is CN(Cc1ccc(F)cc1)C(=O)CSc1cc(C(=O)NC2CC2)c2ccccc2n1.
What is the InChIKey of N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The InChIKey is WSWDNGOMVZTJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-27(13-15-6-8-16(24)9-7-15)22(28)14-30-21-12-19(23(29)25-17-10-11-17)18-4-2-3-5-20(18)26-21/h2-9,12,17H,10-11,13-14H2,1H3,(H,25,29).
What are the key properties of N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide?
N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 46645988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).