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

C23H33BrN4O3S — CID 4562987

IUPACN-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
SMILESCOCCN(CCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C23H33BrN4O3S/c1-16(15-23(2,3)4)13-20(30)28(11-12-31-5)10-9-19(29)25-22-27-26-21(32-22)17-7-6-8-18(24)14-17/h6-8,14,16H,9-13,15H2,1-5H3,(H,25,27,29)
InChIKeyYBJAEGYVKMTISI-UHFFFAOYSA-N
MW525.51 g/mol
LogP5.23
Rot. Bonds11

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

N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide (PubChem CID 4562987) has the molecular formula C23H33BrN4O3S and a molecular weight of 525.51 g/mol. Its IUPAC name is N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
PubChem CID4562987
Molecular FormulaC23H33BrN4O3S
Molecular Weight525.51 g/mol
Exact Mass524.15
IUPAC NameN-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
SMILESCOCCN(CCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C23H33BrN4O3S/c1-16(15-23(2,3)4)13-20(30)28(11-12-31-5)10-9-19(29)25-22-27-26-21(32-22)17-7-6-8-18(24)14-17/h6-8,14,16H,9-13,15H2,1-5H3,(H,25,27,29)
InChIKeyYBJAEGYVKMTISI-UHFFFAOYSA-N
XLogP5.23
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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]-N-(2-methoxyethyl)naphthalene-1-carboxamide
CID 42737312
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 42737314
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide
CID 42737325
(3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide
CID 93097289
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide
CID 42736617
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]propanamide
CID 42737034
3,5,5-trimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)hexanamide
CID 134157729
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide
CID 4538208
3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736996
3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide
CID 42737129
N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)pentanamide
CID 42737226

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide?
The IUPAC name of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide (CID 4562987) is N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide?
The canonical SMILES for N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide is COCCN(CCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)C(=O)CC(C)CC(C)(C)C.
What is the InChIKey of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide?
The InChIKey is YBJAEGYVKMTISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN4O3S/c1-16(15-23(2,3)4)13-20(30)28(11-12-31-5)10-9-19(29)25-22-27-26-21(32-22)17-7-6-8-18(24)14-17/h6-8,14,16H,9-13,15H2,1-5H3,(H,25,27,29).
What are the key properties of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide?
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide has a molecular weight of 525.51 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide is sourced from PubChem (CID 4562987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).