(3S)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C24H23N3O4S — CID 42017745

IUPAC(3S)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2C[C@@H](C(=O)NCc3ccc(NC(=O)c4ccco4)cc3)CC2=O)c1
InChIInChI=1S/C24H23N3O4S/c1-32-20-5-2-4-19(13-20)27-15-17(12-22(27)28)23(29)25-14-16-7-9-18(10-8-16)26-24(30)21-6-3-11-31-21/h2-11,13,17H,12,14-15H2,1H3,(H,25,29)(H,26,30)/t17-/m0/s1
InChIKeyHQGLYVOHDDXMBD-KRWDZBQOSA-N
MW449.53 g/mol
LogP3.92
Rot. Bonds7

About (3S)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42017745) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is (3S)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42017745
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name(3S)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2C[C@@H](C(=O)NCc3ccc(NC(=O)c4ccco4)cc3)CC2=O)c1
InChIInChI=1S/C24H23N3O4S/c1-32-20-5-2-4-19(13-20)27-15-17(12-22(27)28)23(29)25-14-16-7-9-18(10-8-16)26-24(30)21-6-3-11-31-21/h2-11,13,17H,12,14-15H2,1H3,(H,25,29)(H,26,30)/t17-/m0/s1
InChIKeyHQGLYVOHDDXMBD-KRWDZBQOSA-N
XLogP3.92
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
(3R)-1-(3-acetamidophenyl)-N-benzyl-5-oxopyrrolidine-3-carboxamide
CID 92727126
N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18107857
1-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-carbonylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 46402214
N-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43053981
(3R)-1-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 28892382
N-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)phenyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 43053983
N-[4-[(cyclohexanecarbonylamino)methyl]phenyl]furan-2-carboxamide
CID 42017935
N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43006053
4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136577
(3R)-1-(3-acetamidophenyl)-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92727068
(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41369270

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 42017745) is (3S)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1cccc(N2C[C@@H](C(=O)NCc3ccc(NC(=O)c4ccco4)cc3)CC2=O)c1.
What is the InChIKey of (3S)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HQGLYVOHDDXMBD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-32-20-5-2-4-19(13-20)27-15-17(12-22(27)28)23(29)25-14-16-7-9-18(10-8-16)26-24(30)21-6-3-11-31-21/h2-11,13,17H,12,14-15H2,1H3,(H,25,29)(H,26,30)/t17-/m0/s1.
What are the key properties of (3S)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42017745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).