N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

C9H7ClN4OS — CID 82058091

IUPACN-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1nnc(CCl)s1)c1cccnc1
InChIInChI=1S/C9H7ClN4OS/c10-4-7-13-14-9(16-7)12-8(15)6-2-1-3-11-5-6/h1-3,5H,4H2,(H,12,14,15)
InChIKeyWERBAWRPYTUJGU-UHFFFAOYSA-N
MW254.70 g/mol
LogP1.92
Rot. Bonds3

About N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 82058091) has the molecular formula C9H7ClN4OS and a molecular weight of 254.70 g/mol. Its IUPAC name is N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
PubChem CID82058091
Molecular FormulaC9H7ClN4OS
Molecular Weight254.70 g/mol
Exact Mass254.00
IUPAC NameN-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1nnc(CCl)s1)c1cccnc1
InChIInChI=1S/C9H7ClN4OS/c10-4-7-13-14-9(16-7)12-8(15)6-2-1-3-11-5-6/h1-3,5H,4H2,(H,12,14,15)
InChIKeyWERBAWRPYTUJGU-UHFFFAOYSA-N
XLogP1.92
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 46937369
N-(4,5-dimethyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 693380
N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)pyridine-3-carboxamide
CID 4178548
N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 51719641
N-[5-(methylamino)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 71416829
N-(4,5-dimethyl-1,3-thiazol-2-yl)pyridine-3-carboxamide;hydrochloride
CID 110756954
2-chloro-N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-6-fluorobenzamide
CID 93205844
N-(3-chloropropyl)pyridine-3-carboxamide
CID 17164667
3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid
CID 82058157
N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 677143
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 51054729
N-(4-acetamidophenyl)pyridine-3-carboxamide
CID 766053

Frequently Asked Questions

What is the IUPAC name of N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 82058091) is N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is O=C(Nc1nnc(CCl)s1)c1cccnc1.
What is the InChIKey of N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is WERBAWRPYTUJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4OS/c10-4-7-13-14-9(16-7)12-8(15)6-2-1-3-11-5-6/h1-3,5H,4H2,(H,12,14,15).
What are the key properties of N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 254.70 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 82058091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).