N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide

C22H23BrN4O3S — CID 42736418

IUPACN-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide
SMILESCCCN(CCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1)C(=O)c1cccc(OC)c1
InChIInChI=1S/C22H23BrN4O3S/c1-3-12-27(21(29)16-5-4-6-18(14-16)30-2)13-11-19(28)24-22-26-25-20(31-22)15-7-9-17(23)10-8-15/h4-10,14H,3,11-13H2,1-2H3,(H,24,26,28)
InChIKeySZIGDQOSXPLHIW-UHFFFAOYSA-N
MW503.42 g/mol
LogP4.86
Rot. Bonds9

About N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide

N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide (PubChem CID 42736418) has the molecular formula C22H23BrN4O3S and a molecular weight of 503.42 g/mol. Its IUPAC name is N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide.

Molecular Properties

Compound NameN-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide
PubChem CID42736418
Molecular FormulaC22H23BrN4O3S
Molecular Weight503.42 g/mol
Exact Mass502.07
IUPAC NameN-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide
SMILESCCCN(CCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1)C(=O)c1cccc(OC)c1
InChIInChI=1S/C22H23BrN4O3S/c1-3-12-27(21(29)16-5-4-6-18(14-16)30-2)13-11-19(28)24-22-26-25-20(31-22)15-7-9-17(23)10-8-15/h4-10,14H,3,11-13H2,1-2H3,(H,24,26,28)
InChIKeySZIGDQOSXPLHIW-UHFFFAOYSA-N
XLogP4.86
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide with MolForge

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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-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide
CID 4538208
3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide
CID 42736551
2-fluoro-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 4001006
2-methoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 42736509
3-[(3-ethylphenyl)carbamoyl-propylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736670
3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide
CID 42737171
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide
CID 42737291
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide
CID 42737325
3-methoxy-N,N-dipropylbenzamide
CID 669439
N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 4044504
3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736629

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide?
The IUPAC name of N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide (CID 42736418) is N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide.
What is the SMILES notation for N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide?
The canonical SMILES for N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide is CCCN(CCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1)C(=O)c1cccc(OC)c1.
What is the InChIKey of N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide?
The InChIKey is SZIGDQOSXPLHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O3S/c1-3-12-27(21(29)16-5-4-6-18(14-16)30-2)13-11-19(28)24-22-26-25-20(31-22)15-7-9-17(23)10-8-15/h4-10,14H,3,11-13H2,1-2H3,(H,24,26,28).
What are the key properties of N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide?
N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide has a molecular weight of 503.42 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide is sourced from PubChem (CID 42736418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).