5-chloro-N-(oxan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide

C9H12ClN3O2S — CID 80625385

IUPAC5-chloro-N-(oxan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCC1CCCOC1)c1nnc(Cl)s1
InChIInChI=1S/C9H12ClN3O2S/c10-9-13-12-8(16-9)7(14)11-4-6-2-1-3-15-5-6/h6H,1-5H2,(H,11,14)
InChIKeyZYKDWTCCFGUALV-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.35
Rot. Bonds3

About 5-chloro-N-(oxan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-(oxan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80625385) has the molecular formula C9H12ClN3O2S and a molecular weight of 261.73 g/mol. Its IUPAC name is 5-chloro-N-(oxan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(oxan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80625385
Molecular FormulaC9H12ClN3O2S
Molecular Weight261.73 g/mol
Exact Mass261.03
IUPAC Name5-chloro-N-(oxan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCC1CCCOC1)c1nnc(Cl)s1
InChIInChI=1S/C9H12ClN3O2S/c10-9-13-12-8(16-9)7(14)11-4-6-2-1-3-15-5-6/h6H,1-5H2,(H,11,14)
InChIKeyZYKDWTCCFGUALV-UHFFFAOYSA-N
XLogP1.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(thietan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
CID 164661256
2-(oxan-3-ylmethylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696975
5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80624883
5-chloro-N-(2-cyclopropylethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80619704
N-(oxan-3-ylmethyl)thiadiazole-5-carboxamide
CID 47314647
5-chloro-N-[2-(oxolan-2-yl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625558
2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide
CID 47298877
5-bromo-N-(oxan-3-ylmethyl)thiophene-3-carboxamide
CID 61019351
2-amino-5-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide
CID 114922848
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625570
2-hydroxy-N-(oxan-3-ylmethyl)acetamide
CID 130804735
4-amino-N-(oxan-3-ylmethyl)pyridine-3-carboxamide
CID 81240575

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(oxan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(oxan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide (CID 80625385) is 5-chloro-N-(oxan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(oxan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(oxan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide is O=C(NCC1CCCOC1)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(oxan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ZYKDWTCCFGUALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S/c10-9-13-12-8(16-9)7(14)11-4-6-2-1-3-15-5-6/h6H,1-5H2,(H,11,14).
What are the key properties of 5-chloro-N-(oxan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(oxan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 261.73 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(oxan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80625385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).