3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate

C27H33N3O4S — CID 26159923

IUPAC3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NC(=S)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C27H33N3O4S/c31-24(15-16-25(32)34-19-9-12-21-10-4-3-5-11-21)29-27(35)28-23-14-8-13-22(20-23)26(33)30-17-6-1-2-7-18-30/h3-5,8,10-11,13-14,20H,1-2,6-7,9,12,15-19H2,(H2,28,29,31,35)
InChIKeyZQTYLWHTVAPSRK-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.47
Rot. Bonds9

About 3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate

3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 26159923) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID26159923
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NC(=S)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C27H33N3O4S/c31-24(15-16-25(32)34-19-9-12-21-10-4-3-5-11-21)29-27(35)28-23-14-8-13-22(20-23)26(33)30-17-6-1-2-7-18-30/h3-5,8,10-11,13-14,20H,1-2,6-7,9,12,15-19H2,(H2,28,29,31,35)
InChIKeyZQTYLWHTVAPSRK-UHFFFAOYSA-N
XLogP4.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168674
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17197716
3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate
CID 17154880
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
CID 54788687
N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide
CID 54825406
2-[4-(3-phenylpropoxy)anilino]-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54825491
3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17079900
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate
CID 54781205
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate (CID 26159923) is 3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate is O=C(CCC(=O)OCCCc1ccccc1)NC(=S)Nc1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is ZQTYLWHTVAPSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c31-24(15-16-25(32)34-19-9-12-21-10-4-3-5-11-21)29-27(35)28-23-14-8-13-22(20-23)26(33)30-17-6-1-2-7-18-30/h3-5,8,10-11,13-14,20H,1-2,6-7,9,12,15-19H2,(H2,28,29,31,35).
What are the key properties of 3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate?
3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 495.65 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 26159923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).