N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide

C13H13N3O2S2 — CID 65216559

IUPACN-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide
SMILESCN(Cc1cc(C#CCCO)cs1)C(=O)c1csnn1
InChIInChI=1S/C13H13N3O2S2/c1-16(13(18)12-9-20-15-14-12)7-11-6-10(8-19-11)4-2-3-5-17/h6,8-9,17H,3,5,7H2,1H3
InChIKeyBSHMHDIAHYZHBE-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.61
Rot. Bonds4

About N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide

N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide (PubChem CID 65216559) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide
PubChem CID65216559
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC NameN-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide
SMILESCN(Cc1cc(C#CCCO)cs1)C(=O)c1csnn1
InChIInChI=1S/C13H13N3O2S2/c1-16(13(18)12-9-20-15-14-12)7-11-6-10(8-19-11)4-2-3-5-17/h6,8-9,17H,3,5,7H2,1H3
InChIKeyBSHMHDIAHYZHBE-UHFFFAOYSA-N
XLogP1.61
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide
CID 65216344
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea
CID 79154642
4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 112663914
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide
CID 62759781
4-[5-[[2-ethoxyethyl(methyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 81062349
3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile
CID 63223914
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide
CID 113374803
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide
CID 65216068
4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile
CID 62982088
4-[5-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 105416371
2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol
CID 102636228
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-N-methylpyridine-4-carboxamide
CID 81436154

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide?
The IUPAC name of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide (CID 65216559) is N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide.
What is the SMILES notation for N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide?
The canonical SMILES for N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide is CN(Cc1cc(C#CCCO)cs1)C(=O)c1csnn1.
What is the InChIKey of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide?
The InChIKey is BSHMHDIAHYZHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-16(13(18)12-9-20-15-14-12)7-11-6-10(8-19-11)4-2-3-5-17/h6,8-9,17H,3,5,7H2,1H3.
What are the key properties of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide?
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide has a molecular weight of 307.40 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide is sourced from PubChem (CID 65216559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).