5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide

C12H12BrClN4OS — CID 71861931

IUPAC5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide
SMILESCC(C)c1nnc(CNC(=O)c2cc(Br)cnc2Cl)s1
InChIInChI=1S/C12H12BrClN4OS/c1-6(2)12-18-17-9(20-12)5-16-11(19)8-3-7(13)4-15-10(8)14/h3-4,6H,5H2,1-2H3,(H,16,19)
InChIKeyHNUSQUYJIVVUIC-UHFFFAOYSA-N
MW375.68 g/mol
LogP3.40
Rot. Bonds4

About 5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide

5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide (PubChem CID 71861931) has the molecular formula C12H12BrClN4OS and a molecular weight of 375.68 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide
PubChem CID71861931
Molecular FormulaC12H12BrClN4OS
Molecular Weight375.68 g/mol
Exact Mass373.96
IUPAC Name5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide
SMILESCC(C)c1nnc(CNC(=O)c2cc(Br)cnc2Cl)s1
InChIInChI=1S/C12H12BrClN4OS/c1-6(2)12-18-17-9(20-12)5-16-11(19)8-3-7(13)4-15-10(8)14/h3-4,6H,5H2,1-2H3,(H,16,19)
InChIKeyHNUSQUYJIVVUIC-UHFFFAOYSA-N
XLogP3.40
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.68
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide
CID 99355657
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CID 115759495
N-(4-amino-4-oxobutan-2-yl)-5-bromo-2-chloropyridine-3-carboxamide
CID 115664789
5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide
CID 115604487
N-(4-amino-4-oxobutyl)-5-bromo-2-chloropyridine-3-carboxamide
CID 62000055
5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 114037155
5-bromo-2-chloro-N-[2-(dimethylamino)-4-methylpentyl]pyridine-3-carboxamide
CID 62000661
5-bromo-2-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
CID 78991392
5-amino-2-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]benzamide;hydrochloride
CID 120635768
5-bromo-2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 62000467
5-bromo-2-chloro-N-[(1-methylcyclopropyl)methyl]pyridine-3-carboxamide
CID 103722174
5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 62000615

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide (CID 71861931) is 5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide is CC(C)c1nnc(CNC(=O)c2cc(Br)cnc2Cl)s1.
What is the InChIKey of 5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide?
The InChIKey is HNUSQUYJIVVUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4OS/c1-6(2)12-18-17-9(20-12)5-16-11(19)8-3-7(13)4-15-10(8)14/h3-4,6H,5H2,1-2H3,(H,16,19).
What are the key properties of 5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide?
5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide has a molecular weight of 375.68 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 71861931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).