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

C19H27N5O2S — CID 42736627

IUPAC3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCCNC(=O)N(CCC)CCC(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C19H27N5O2S/c1-3-5-12-20-19(26)24(13-4-2)14-11-16(25)21-18-23-22-17(27-18)15-9-7-6-8-10-15/h6-10H,3-5,11-14H2,1-2H3,(H,20,26)(H,21,23,25)
InChIKeyLGRFIMZCRJTLQO-UHFFFAOYSA-N
MW389.53 g/mol
LogP3.76
Rot. Bonds10

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

3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 42736627) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID42736627
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCCNC(=O)N(CCC)CCC(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C19H27N5O2S/c1-3-5-12-20-19(26)24(13-4-2)14-11-16(25)21-18-23-22-17(27-18)15-9-7-6-8-10-15/h6-10H,3-5,11-14H2,1-2H3,(H,20,26)(H,21,23,25)
InChIKeyLGRFIMZCRJTLQO-UHFFFAOYSA-N
XLogP3.76
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 53.76
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(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42737344
N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-propylbutanamide
CID 42736433
3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736629
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
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-methoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 42736509
N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737061
4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 4317795
N-(2-methoxyethyl)-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]furan-2-carboxamide
CID 42737097
3-[(3-ethylphenyl)carbamoyl-propylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736670

Frequently Asked Questions

What is the IUPAC name of 3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (CID 42736627) is 3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is CCCCNC(=O)N(CCC)CCC(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of 3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is LGRFIMZCRJTLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-3-5-12-20-19(26)24(13-4-2)14-11-16(25)21-18-23-22-17(27-18)15-9-7-6-8-10-15/h6-10H,3-5,11-14H2,1-2H3,(H,20,26)(H,21,23,25).
What are the key properties of 3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 389.53 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 42736627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).