N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

C13H14BrN3OS — CID 803252

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C13H14BrN3OS/c1-8(2)7-11(18)15-13-17-16-12(19-13)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,17,18)
InChIKeyFLEIFHDDFJPDBC-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.95
Rot. Bonds4

About N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (PubChem CID 803252) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
PubChem CID803252
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C13H14BrN3OS/c1-8(2)7-11(18)15-13-17-16-12(19-13)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,17,18)
InChIKeyFLEIFHDDFJPDBC-UHFFFAOYSA-N
XLogP3.95
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-Bromophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 46907670
4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 745385
2-(4-bromophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 887779
3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)but-2-enamide
CID 1451458
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 4170820
N-[5-(2-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
CID 118716301
2-(4-bromophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 971012
2-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1451473
N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 753765
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 1307564
3-Methyl-but-2-enoic acid [5-(4-fluoro-phenyl)-[1,3,4]thiadiazol-2-yl]-amide
CID 1451428
2-(4-bromophenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2226539

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (CID 803252) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The InChIKey is FLEIFHDDFJPDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-8(2)7-11(18)15-13-17-16-12(19-13)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,17,18).
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide has a molecular weight of 340.25 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 803252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).