3-bromo-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]prop-2-ynamide

C8H8BrN3OS — CID 130863570

IUPAC3-bromo-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]prop-2-ynamide
SMILESCc1nnc(C(C)NC(=O)C#CBr)s1
InChIInChI=1S/C8H8BrN3OS/c1-5(10-7(13)3-4-9)8-12-11-6(2)14-8/h5H,1-2H3,(H,10,13)
InChIKeyDVACLWUMUDFWEE-UHFFFAOYSA-N
MW274.14 g/mol
LogP1.38
Rot. Bonds2

About 3-bromo-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]prop-2-ynamide

3-bromo-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]prop-2-ynamide (PubChem CID 130863570) has the molecular formula C8H8BrN3OS and a molecular weight of 274.14 g/mol. Its IUPAC name is 3-bromo-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]prop-2-ynamide
PubChem CID130863570
Molecular FormulaC8H8BrN3OS
Molecular Weight274.14 g/mol
Exact Mass272.96
IUPAC Name3-bromo-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]prop-2-ynamide
SMILESCc1nnc(C(C)NC(=O)C#CBr)s1
InChIInChI=1S/C8H8BrN3OS/c1-5(10-7(13)3-4-9)8-12-11-6(2)14-8/h5H,1-2H3,(H,10,13)
InChIKeyDVACLWUMUDFWEE-UHFFFAOYSA-N
XLogP1.38
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]propanamide
CID 131154139
tert-butyl N-[(1R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]carbamate
CID 134338437
3-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-ol
CID 65208679
N-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-pyridin-2-ylpropanamide
CID 97306373
[(1R)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]carbamic acid
CID 121397713
N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cyclopentanamine
CID 104625643
N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine
CID 104628538
3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide
CID 130643691
2-(5-methyl-1,3,4-thiadiazol-2-yl)butanoic acid
CID 104572108
3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-ynamide
CID 126988210
5-methyl-N-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 130703712
3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one
CID 65208677

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]prop-2-ynamide?
The IUPAC name of 3-bromo-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]prop-2-ynamide (CID 130863570) is 3-bromo-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]prop-2-ynamide?
The canonical SMILES for 3-bromo-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]prop-2-ynamide is Cc1nnc(C(C)NC(=O)C#CBr)s1.
What is the InChIKey of 3-bromo-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]prop-2-ynamide?
The InChIKey is DVACLWUMUDFWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3OS/c1-5(10-7(13)3-4-9)8-12-11-6(2)14-8/h5H,1-2H3,(H,10,13).
What are the key properties of 3-bromo-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]prop-2-ynamide?
3-bromo-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]prop-2-ynamide has a molecular weight of 274.14 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]prop-2-ynamide is sourced from PubChem (CID 130863570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).