N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide

C11H17N3OS — CID 80595280

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide
SMILESCc1[nH]ncc1CNC(=O)C1CCCCS1
InChIInChI=1S/C11H17N3OS/c1-8-9(7-13-14-8)6-12-11(15)10-4-2-3-5-16-10/h7,10H,2-6H2,1H3,(H,12,15)(H,13,14)
InChIKeyGSUICUDUEJERNW-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.62
Rot. Bonds3

About N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide

N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide (PubChem CID 80595280) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide
PubChem CID80595280
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide
SMILESCc1[nH]ncc1CNC(=O)C1CCCCS1
InChIInChI=1S/C11H17N3OS/c1-8-9(7-13-14-8)6-12-11(15)10-4-2-3-5-16-10/h7,10H,2-6H2,1H3,(H,12,15)(H,13,14)
InChIKeyGSUICUDUEJERNW-UHFFFAOYSA-N
XLogP1.62
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide (CID 80595280) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide is Cc1[nH]ncc1CNC(=O)C1CCCCS1.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide?
The InChIKey is GSUICUDUEJERNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-8-9(7-13-14-8)6-12-11(15)10-4-2-3-5-16-10/h7,10H,2-6H2,1H3,(H,12,15)(H,13,14).
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide has a molecular weight of 239.34 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide is sourced from PubChem (CID 80595280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).