3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

C22H25N5O2S — CID 42736629

IUPAC3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCN(CCC(=O)Nc1nnc(-c2ccccc2)s1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C22H25N5O2S/c1-3-13-27(22(29)23-18-11-7-8-16(2)15-18)14-12-19(28)24-21-26-25-20(30-21)17-9-5-4-6-10-17/h4-11,15H,3,12-14H2,1-2H3,(H,23,29)(H,24,26,28)
InChIKeyAGBLQSYOHGVWIY-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.79
Rot. Bonds8

About 3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 42736629) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID42736629
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCN(CCC(=O)Nc1nnc(-c2ccccc2)s1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C22H25N5O2S/c1-3-13-27(22(29)23-18-11-7-8-16(2)15-18)14-12-19(28)24-21-26-25-20(30-21)17-9-5-4-6-10-17/h4-11,15H,3,12-14H2,1-2H3,(H,23,29)(H,24,26,28)
InChIKeyAGBLQSYOHGVWIY-UHFFFAOYSA-N
XLogP4.79
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide
CID 4538208
3-[(3-ethylphenyl)carbamoyl-propylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736670
N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-propylbutanamide
CID 42736433
3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736627
3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42737344
3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide
CID 42737129
3-(dimethylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19256762
3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736996
1-(2-hydroxyethyl)-3-(3-methylphenyl)-1-propylurea
CID 60736581
3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736687
N-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide
CID 3533468
2-[(3-methylphenyl)carbamoyl-propylamino]acetic acid
CID 61008181

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (CID 42736629) is 3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is CCCN(CCC(=O)Nc1nnc(-c2ccccc2)s1)C(=O)Nc1cccc(C)c1.
What is the InChIKey of 3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is AGBLQSYOHGVWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-3-13-27(22(29)23-18-11-7-8-16(2)15-18)14-12-19(28)24-21-26-25-20(30-21)17-9-5-4-6-10-17/h4-11,15H,3,12-14H2,1-2H3,(H,23,29)(H,24,26,28).
What are the key properties of 3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 423.54 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 42736629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).