N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide

C22H21ClN4O4S — CID 4044504

IUPACN-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide
SMILESCCCN(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21ClN4O4S/c1-2-10-27(21(29)15-5-8-17-18(12-15)31-13-30-17)11-9-19(28)24-22-26-25-20(32-22)14-3-6-16(23)7-4-14/h3-8,12H,2,9-11,13H2,1H3,(H,24,26,28)
InChIKeyVLFYHONMBLSFIB-UHFFFAOYSA-N
MW472.95 g/mol
LogP4.47
Rot. Bonds8

About N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide

N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide (PubChem CID 4044504) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide
PubChem CID4044504
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC NameN-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide
SMILESCCCN(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21ClN4O4S/c1-2-10-27(21(29)15-5-8-17-18(12-15)31-13-30-17)11-9-19(28)24-22-26-25-20(32-22)14-3-6-16(23)7-4-14/h3-8,12H,2,9-11,13H2,1H3,(H,24,26,28)
InChIKeyVLFYHONMBLSFIB-UHFFFAOYSA-N
XLogP4.47
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 4317795
N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethyl-N-propylhexanamide
CID 3938532
N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)pentanamide
CID 42737226
3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736707
N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide
CID 42736418
3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3646907
3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide
CID 42736551
N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-propylbutanamide
CID 42736433
N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide
CID 42736967
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide
CID 3933441
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethylphenyl)propanamide
CID 100502315
3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736627

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide (CID 4044504) is N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide is CCCN(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is VLFYHONMBLSFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c1-2-10-27(21(29)15-5-8-17-18(12-15)31-13-30-17)11-9-19(28)24-22-26-25-20(32-22)14-3-6-16(23)7-4-14/h3-8,12H,2,9-11,13H2,1H3,(H,24,26,28).
What are the key properties of N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide?
N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 472.95 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4044504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).