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

C6H8ClN3O2S — CID 80625182

IUPAC5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCCCO)c1nnc(Cl)s1
InChIInChI=1S/C6H8ClN3O2S/c7-6-10-9-5(13-6)4(12)8-2-1-3-11/h11H,1-3H2,(H,8,12)
InChIKeyBDCIIQNTNRHWQT-UHFFFAOYSA-N
MW221.67 g/mol
LogP0.30
Rot. Bonds4

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

5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80625182) has the molecular formula C6H8ClN3O2S and a molecular weight of 221.67 g/mol. Its IUPAC name is 5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80625182
Molecular FormulaC6H8ClN3O2S
Molecular Weight221.67 g/mol
Exact Mass221.00
IUPAC Name5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCCCO)c1nnc(Cl)s1
InChIInChI=1S/C6H8ClN3O2S/c7-6-10-9-5(13-6)4(12)8-2-1-3-11/h11H,1-3H2,(H,8,12)
InChIKeyBDCIIQNTNRHWQT-UHFFFAOYSA-N
XLogP0.30
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.67
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80624913
N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80619306
5-chloro-N-(2-cyclopropylethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80619704
5-chloro-N-[3-(2-methylpropoxy)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 80618332
5-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 80619552
5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide
CID 106427248
5-chloro-N-(thietan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
CID 164661256
5-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 115359345
5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80618039
5-chloro-N-[2-(oxolan-2-yl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625558
5-chloro-N-[(1-hydroxycyclopentyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80619325
5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide
CID 80619556

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide (CID 80625182) is 5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide is O=C(NCCCO)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BDCIIQNTNRHWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3O2S/c7-6-10-9-5(13-6)4(12)8-2-1-3-11/h11H,1-3H2,(H,8,12).
What are the key properties of 5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 221.67 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80625182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).