N-[(5-amino-2-hydroxyphenyl)methyl]-4-propylthiadiazole-5-carboxamide

C13H16N4O2S — CID 65206206

IUPACN-[(5-amino-2-hydroxyphenyl)methyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCc1cc(N)ccc1O
InChIInChI=1S/C13H16N4O2S/c1-2-3-10-12(20-17-16-10)13(19)15-7-8-6-9(14)4-5-11(8)18/h4-6,18H,2-3,7,14H2,1H3,(H,15,19)
InChIKeyHCKPRKURNDPATM-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.71
Rot. Bonds5

About N-[(5-amino-2-hydroxyphenyl)methyl]-4-propylthiadiazole-5-carboxamide

N-[(5-amino-2-hydroxyphenyl)methyl]-4-propylthiadiazole-5-carboxamide (PubChem CID 65206206) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[(5-amino-2-hydroxyphenyl)methyl]-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-amino-2-hydroxyphenyl)methyl]-4-propylthiadiazole-5-carboxamide
PubChem CID65206206
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-[(5-amino-2-hydroxyphenyl)methyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCc1cc(N)ccc1O
InChIInChI=1S/C13H16N4O2S/c1-2-3-10-12(20-17-16-10)13(19)15-7-8-6-9(14)4-5-11(8)18/h4-6,18H,2-3,7,14H2,1H3,(H,15,19)
InChIKeyHCKPRKURNDPATM-UHFFFAOYSA-N
XLogP1.71
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-2-hydroxyphenyl)methyl]-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-[(5-amino-2-hydroxyphenyl)methyl]-4-propylthiadiazole-5-carboxamide (CID 65206206) is N-[(5-amino-2-hydroxyphenyl)methyl]-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(5-amino-2-hydroxyphenyl)methyl]-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(5-amino-2-hydroxyphenyl)methyl]-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)NCc1cc(N)ccc1O.
What is the InChIKey of N-[(5-amino-2-hydroxyphenyl)methyl]-4-propylthiadiazole-5-carboxamide?
The InChIKey is HCKPRKURNDPATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-3-10-12(20-17-16-10)13(19)15-7-8-6-9(14)4-5-11(8)18/h4-6,18H,2-3,7,14H2,1H3,(H,15,19).
What are the key properties of N-[(5-amino-2-hydroxyphenyl)methyl]-4-propylthiadiazole-5-carboxamide?
N-[(5-amino-2-hydroxyphenyl)methyl]-4-propylthiadiazole-5-carboxamide has a molecular weight of 292.36 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-2-hydroxyphenyl)methyl]-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 65206206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).