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

C7H9ClN4O2S — CID 80624913

IUPACN-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
SMILESNC(=O)CCCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C7H9ClN4O2S/c8-7-12-11-6(15-7)5(14)10-3-1-2-4(9)13/h1-3H2,(H2,9,13)(H,10,14)
InChIKeyLYVAJUUFLSUQSU-UHFFFAOYSA-N
MW248.69 g/mol
LogP0.19
Rot. Bonds5

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

N-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80624913) has the molecular formula C7H9ClN4O2S and a molecular weight of 248.69 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
PubChem CID80624913
Molecular FormulaC7H9ClN4O2S
Molecular Weight248.69 g/mol
Exact Mass248.01
IUPAC NameN-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
SMILESNC(=O)CCCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C7H9ClN4O2S/c8-7-12-11-6(15-7)5(14)10-3-1-2-4(9)13/h1-3H2,(H2,9,13)(H,10,14)
InChIKeyLYVAJUUFLSUQSU-UHFFFAOYSA-N
XLogP0.19
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 50.19
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-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80619306
5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625182
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-[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
5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 103005665

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide (CID 80624913) is N-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide is NC(=O)CCCNC(=O)c1nnc(Cl)s1.
What is the InChIKey of N-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LYVAJUUFLSUQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4O2S/c8-7-12-11-6(15-7)5(14)10-3-1-2-4(9)13/h1-3H2,(H2,9,13)(H,10,14).
What are the key properties of N-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide?
N-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 248.69 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80624913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).