N-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide

C22H21N3O4S — CID 95140544

IUPACN-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
SMILESCc1cc(NC(=O)c2ccco2)sc1C(=O)N1CCNC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C22H21N3O4S/c1-14-12-19(24-21(27)17-8-5-11-29-17)30-20(14)22(28)25-10-9-23-18(26)13-16(25)15-6-3-2-4-7-15/h2-8,11-12,16H,9-10,13H2,1H3,(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeyZFEKCSJFQQIJAB-INIZCTEOSA-N
MW423.49 g/mol
LogP3.61
Rot. Bonds4

About N-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide

N-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide (PubChem CID 95140544) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
PubChem CID95140544
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
SMILESCc1cc(NC(=O)c2ccco2)sc1C(=O)N1CCNC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C22H21N3O4S/c1-14-12-19(24-21(27)17-8-5-11-29-17)30-20(14)22(28)25-10-9-23-18(26)13-16(25)15-6-3-2-4-7-15/h2-8,11-12,16H,9-10,13H2,1H3,(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeyZFEKCSJFQQIJAB-INIZCTEOSA-N
XLogP3.61
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide with MolForge

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Related Compounds

N-[4-methyl-5-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 55552482
N-[4-methyl-5-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 30093964
N-[5-(2-cyclopentylpyrrolidine-1-carbonyl)-4-methylthiophen-2-yl]furan-2-carboxamide
CID 71889888
1-[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354056
N-[4-methyl-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 119650096
N-[4-methyl-5-[methyl(piperidin-4-yl)carbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 119442590
1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 49327875
cis-(1R,3S)-3-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677533
2-[4-[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]morpholin-2-yl]acetic acid
CID 119248743
N-[4-methyl-5-[methyl(pyrrolidin-3-yl)carbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 119551954
N-[4-methyl-5-(2-piperazin-1-ylethylcarbamoyl)thiophen-2-yl]furan-2-carboxamide
CID 119446697
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]furan-2-carboxamide
CID 110202267

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide (CID 95140544) is N-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide is Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1CCNC(=O)C[C@H]1c1ccccc1.
What is the InChIKey of N-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide?
The InChIKey is ZFEKCSJFQQIJAB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-14-12-19(24-21(27)17-8-5-11-29-17)30-20(14)22(28)25-10-9-23-18(26)13-16(25)15-6-3-2-4-7-15/h2-8,11-12,16H,9-10,13H2,1H3,(H,23,26)(H,24,27)/t16-/m0/s1.
What are the key properties of N-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide?
N-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 95140544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).