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

C22H29BrN4O2S — CID 42736617

IUPACN-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide
SMILESCCCN(CCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)C(=O)CCC1CCCC1
InChIInChI=1S/C22H29BrN4O2S/c1-2-13-27(20(29)11-10-16-6-3-4-7-16)14-12-19(28)24-22-26-25-21(30-22)17-8-5-9-18(23)15-17/h5,8-9,15-16H,2-4,6-7,10-14H2,1H3,(H,24,26,28)
InChIKeyOLAKVGPALQDOCM-UHFFFAOYSA-N
MW493.47 g/mol
LogP5.51
Rot. Bonds10

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

N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide (PubChem CID 42736617) has the molecular formula C22H29BrN4O2S and a molecular weight of 493.47 g/mol. Its IUPAC name is N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide.

Molecular Properties

Compound NameN-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide
PubChem CID42736617
Molecular FormulaC22H29BrN4O2S
Molecular Weight493.47 g/mol
Exact Mass492.12
IUPAC NameN-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide
SMILESCCCN(CCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)C(=O)CCC1CCCC1
InChIInChI=1S/C22H29BrN4O2S/c1-2-13-27(20(29)11-10-16-6-3-4-7-16)14-12-19(28)24-22-26-25-21(30-22)17-8-5-9-18(23)15-17/h5,8-9,15-16H,2-4,6-7,10-14H2,1H3,(H,24,26,28)
InChIKeyOLAKVGPALQDOCM-UHFFFAOYSA-N
XLogP5.51
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 42737314
N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-propylbutanamide
CID 42736433
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide
CID 4538208
N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide
CID 5224848
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
CID 4562987
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide
CID 42737291
3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736996
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide
CID 42737325
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)naphthalene-1-carboxamide
CID 42737312
3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736629
N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide
CID 42736418
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-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide?
The IUPAC name of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide (CID 42736617) is N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide.
What is the SMILES notation for N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide?
The canonical SMILES for N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide is CCCN(CCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)C(=O)CCC1CCCC1.
What is the InChIKey of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide?
The InChIKey is OLAKVGPALQDOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O2S/c1-2-13-27(20(29)11-10-16-6-3-4-7-16)14-12-19(28)24-22-26-25-21(30-22)17-8-5-9-18(23)15-17/h5,8-9,15-16H,2-4,6-7,10-14H2,1H3,(H,24,26,28).
What are the key properties of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide?
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide has a molecular weight of 493.47 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide is sourced from PubChem (CID 42736617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).