N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide

C12H13N5O2S — CID 77059315

IUPACN-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NC(C(N)=NO)c1ccccc1
InChIInChI=1S/C12H13N5O2S/c1-7-10(20-17-15-7)12(18)14-9(11(13)16-19)8-5-3-2-4-6-8/h2-6,9,19H,1H3,(H2,13,16)(H,14,18)
InChIKeyQLRAEUUKTYXOCD-UHFFFAOYSA-N
MW291.34 g/mol
LogP1.06
Rot. Bonds4

About N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide

N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide (PubChem CID 77059315) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide
PubChem CID77059315
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC NameN-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NC(C(N)=NO)c1ccccc1
InChIInChI=1S/C12H13N5O2S/c1-7-10(20-17-15-7)12(18)14-9(11(13)16-19)8-5-3-2-4-6-8/h2-6,9,19H,1H3,(H2,13,16)(H,14,18)
InChIKeyQLRAEUUKTYXOCD-UHFFFAOYSA-N
XLogP1.06
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiophene-3-carboxamide
CID 79808144
N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide
CID 107974192
4-methyl-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]thiadiazole-5-carboxamide
CID 124876032
4-methyl-N-[(2R)-2-phenylpropyl]thiadiazole-5-carboxamide
CID 9089953
N-(2-amino-2-hydroxyimino-1-phenylethyl)-1H-pyrazole-4-carboxamide
CID 76983689
N-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide
CID 107965133
N-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide
CID 76891327
N-(2-amino-2-hydroxyimino-1-phenylethyl)-5-bromopyridine-2-carboxamide
CID 76978921
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-2-phenylacetic acid
CID 43240578
N-benzhydryl-4-(4-methylphenyl)thiadiazole-5-carboxamide
CID 100749195
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methylthiadiazole-5-carboxamide
CID 65198611
4-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]thiadiazole-5-carboxamide
CID 39730184

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide (CID 77059315) is N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)NC(C(N)=NO)c1ccccc1.
What is the InChIKey of N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide?
The InChIKey is QLRAEUUKTYXOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-7-10(20-17-15-7)12(18)14-9(11(13)16-19)8-5-3-2-4-6-8/h2-6,9,19H,1H3,(H2,13,16)(H,14,18).
What are the key properties of N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide?
N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide has a molecular weight of 291.34 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 77059315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).