3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide

C25H31N5O2S — CID 42737344

IUPAC3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCCCNC(=O)N(CCC(=O)Nc1nnc(-c2cccc(C)c2)s1)CCc1ccccc1
InChIInChI=1S/C25H31N5O2S/c1-3-4-15-26-25(32)30(16-13-20-10-6-5-7-11-20)17-14-22(31)27-24-29-28-23(33-24)21-12-8-9-19(2)18-21/h5-12,18H,3-4,13-17H2,1-2H3,(H,26,32)(H,27,29,31)
InChIKeyDPRATKVATOCFPX-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.90
Rot. Bonds11

About 3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide

3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 42737344) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID42737344
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCCCNC(=O)N(CCC(=O)Nc1nnc(-c2cccc(C)c2)s1)CCc1ccccc1
InChIInChI=1S/C25H31N5O2S/c1-3-4-15-26-25(32)30(16-13-20-10-6-5-7-11-20)17-14-22(31)27-24-29-28-23(33-24)21-12-8-9-19(2)18-21/h5-12,18H,3-4,13-17H2,1-2H3,(H,26,32)(H,27,29,31)
InChIKeyDPRATKVATOCFPX-UHFFFAOYSA-N
XLogP4.90
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736627
3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide
CID 42737129
3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736629
N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]pentanamide
CID 3471937
3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736996
N-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide
CID 3533468
N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-propylbutanamide
CID 42736433
N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42736919
3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3950077
3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide
CID 42737171
3-(benzenesulfonamido)-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 4250604
3-(2,4-dimethylphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 24649218

Frequently Asked Questions

What is the IUPAC name of 3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 42737344) is 3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide is CCCCNC(=O)N(CCC(=O)Nc1nnc(-c2cccc(C)c2)s1)CCc1ccccc1.
What is the InChIKey of 3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is DPRATKVATOCFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-3-4-15-26-25(32)30(16-13-20-10-6-5-7-11-20)17-14-22(31)27-24-29-28-23(33-24)21-12-8-9-19(2)18-21/h5-12,18H,3-4,13-17H2,1-2H3,(H,26,32)(H,27,29,31).
What are the key properties of 3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 465.62 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 42737344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).