N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide

C15H16N4OS — CID 81288310

IUPACN-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide
SMILESCCc1cc(C#CCN)ccc1NC(=O)c1snnc1C
InChIInChI=1S/C15H16N4OS/c1-3-12-9-11(5-4-8-16)6-7-13(12)17-15(20)14-10(2)18-19-21-14/h6-7,9H,3,8,16H2,1-2H3,(H,17,20)
InChIKeyBMRCYQPLPLYICN-UHFFFAOYSA-N
MW300.39 g/mol
LogP1.97
Rot. Bonds3

About N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide

N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 81288310) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID81288310
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide
SMILESCCc1cc(C#CCN)ccc1NC(=O)c1snnc1C
InChIInChI=1S/C15H16N4OS/c1-3-12-9-11(5-4-8-16)6-7-13(12)17-15(20)14-10(2)18-19-21-14/h6-7,9H,3,8,16H2,1-2H3,(H,17,20)
InChIKeyBMRCYQPLPLYICN-UHFFFAOYSA-N
XLogP1.97
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.97
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-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60803056
N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60802744
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide
CID 60812729
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 107578523
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methyl-1,2-oxazole-5-carboxamide
CID 81288540
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-methylpropanamide
CID 81292122
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide
CID 107964055
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 62915609
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-chlorofuran-3-carboxamide
CID 106688777
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]furan-3-carboxamide
CID 81292862
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-methylbutanamide
CID 81292346
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-methylimidazole-4-carboxamide
CID 103511844

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide (CID 81288310) is N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide is CCc1cc(C#CCN)ccc1NC(=O)c1snnc1C.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is BMRCYQPLPLYICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-3-12-9-11(5-4-8-16)6-7-13(12)17-15(20)14-10(2)18-19-21-14/h6-7,9H,3,8,16H2,1-2H3,(H,17,20).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide?
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 300.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 81288310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).