N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide

C14H12ClN3O2S — CID 62915609

IUPACN-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1cc(C#CCCO)ccc1Cl
InChIInChI=1S/C14H12ClN3O2S/c1-9-13(21-18-17-9)14(20)16-12-8-10(4-2-3-7-19)5-6-11(12)15/h5-6,8,19H,3,7H2,1H3,(H,16,20)
InChIKeyBIHZGQCAPGSQIK-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.49
Rot. Bonds3

About N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide

N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 62915609) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID62915609
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC NameN-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1cc(C#CCCO)ccc1Cl
InChIInChI=1S/C14H12ClN3O2S/c1-9-13(21-18-17-9)14(20)16-12-8-10(4-2-3-7-19)5-6-11(12)15/h5-6,8,19H,3,7H2,1H3,(H,16,20)
InChIKeyBIHZGQCAPGSQIK-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 62915604
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]pyridine-2-carboxamide
CID 62914335
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 60805127
2-chloro-N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]furan-3-carboxamide
CID 106688723
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 62914325
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide
CID 81288310
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide
CID 62914499
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]furan-3-carboxamide
CID 62914509
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60802770
3-chloro-N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide
CID 103404126
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide
CID 65216068
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60803056

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide (CID 62915609) is N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1cc(C#CCCO)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is BIHZGQCAPGSQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-9-13(21-18-17-9)14(20)16-12-8-10(4-2-3-7-19)5-6-11(12)15/h5-6,8,19H,3,7H2,1H3,(H,16,20).
What are the key properties of N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide?
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 321.79 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 62915609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).