N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide

C15H15N3O2S — CID 65216344

IUPACN-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide
SMILESCN(Cc1ccc(C#CCCO)cc1)C(=O)c1csnn1
InChIInChI=1S/C15H15N3O2S/c1-18(15(20)14-11-21-17-16-14)10-13-7-5-12(6-8-13)4-2-3-9-19/h5-8,11,19H,3,9-10H2,1H3
InChIKeyCXDHWYOASARQPX-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.54
Rot. Bonds4

About N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide

N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide (PubChem CID 65216344) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide
PubChem CID65216344
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC NameN-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide
SMILESCN(Cc1ccc(C#CCCO)cc1)C(=O)c1csnn1
InChIInChI=1S/C15H15N3O2S/c1-18(15(20)14-11-21-17-16-14)10-13-7-5-12(6-8-13)4-2-3-9-19/h5-8,11,19H,3,9-10H2,1H3
InChIKeyCXDHWYOASARQPX-UHFFFAOYSA-N
XLogP1.54
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide
CID 65216559
3-[4-[[methyl(thiadiazole-4-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77060560
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide
CID 65216068
2-[(2-amino-2-oxoethyl)-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetamide
CID 62921910
N-ethyl-5-(4-hydroxybut-1-ynyl)-N-methylpyridine-2-carboxamide
CID 62958096
4-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79386026
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79153083
N-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide
CID 65216612
4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987076
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154097
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103121252
4-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 81061615

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide?
The IUPAC name of N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide (CID 65216344) is N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide.
What is the SMILES notation for N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide?
The canonical SMILES for N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide is CN(Cc1ccc(C#CCCO)cc1)C(=O)c1csnn1.
What is the InChIKey of N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide?
The InChIKey is CXDHWYOASARQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-18(15(20)14-11-21-17-16-14)10-13-7-5-12(6-8-13)4-2-3-9-19/h5-8,11,19H,3,9-10H2,1H3.
What are the key properties of N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide?
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide is sourced from PubChem (CID 65216344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).