N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide

C14H12ClN3O2S — CID 81252115

IUPACN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C14H12ClN3O2S/c1-2-11-13(21-18-17-11)14(20)16-12-6-5-10(15)8-9(12)4-3-7-19/h5-6,8,19H,2,7H2,1H3,(H,16,20)
InChIKeyJITUCCNSKTZWJQ-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.35
Rot. Bonds3

About N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide

N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide (PubChem CID 81252115) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide
PubChem CID81252115
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C14H12ClN3O2S/c1-2-11-13(21-18-17-11)14(20)16-12-6-5-10(15)8-9(12)4-3-7-19/h5-6,8,19H,2,7H2,1H3,(H,16,20)
InChIKeyJITUCCNSKTZWJQ-UHFFFAOYSA-N
XLogP2.35
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-propylthiadiazole-5-carboxamide
CID 65207549
N-(2-chloro-4-iodophenyl)-4-ethylthiadiazole-5-carboxamide
CID 103614219
N-(6-chloro-2-methyl-3-pyridinyl)-4-ethylthiadiazole-5-carboxamide
CID 107301174
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 81260265
N-(2-cyano-4-fluorophenyl)-4-ethylthiadiazole-5-carboxamide
CID 79953365
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide
CID 81263641
4-chloro-3-[(4-ethylthiadiazole-5-carbonyl)amino]benzoic acid
CID 65206218
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-hydroxybenzamide
CID 81252736
2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-difluorobenzoic acid
CID 65205703
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide
CID 81259426
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 82767195
4-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbenzenesulfonyl chloride
CID 65205156

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide (CID 81252115) is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide is CCc1nnsc1C(=O)Nc1ccc(Cl)cc1C#CCO.
What is the InChIKey of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide?
The InChIKey is JITUCCNSKTZWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-2-11-13(21-18-17-11)14(20)16-12-6-5-10(15)8-9(12)4-3-7-19/h5-6,8,19H,2,7H2,1H3,(H,16,20).
What are the key properties of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide?
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide has a molecular weight of 321.79 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide is sourced from PubChem (CID 81252115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).