N-[2-(1H-imidazol-2-yl)ethyl]-2-methylthiolane-2-carboxamide

C11H17N3OS — CID 115702011

IUPACN-[2-(1H-imidazol-2-yl)ethyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NCCc2ncc[nH]2)CCCS1
InChIInChI=1S/C11H17N3OS/c1-11(4-2-8-16-11)10(15)14-5-3-9-12-6-7-13-9/h6-7H,2-5,8H2,1H3,(H,12,13)(H,14,15)
InChIKeyLOWPXXJOXBYJAQ-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.35
Rot. Bonds4

About N-[2-(1H-imidazol-2-yl)ethyl]-2-methylthiolane-2-carboxamide

N-[2-(1H-imidazol-2-yl)ethyl]-2-methylthiolane-2-carboxamide (PubChem CID 115702011) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is N-[2-(1H-imidazol-2-yl)ethyl]-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-2-yl)ethyl]-2-methylthiolane-2-carboxamide
PubChem CID115702011
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC NameN-[2-(1H-imidazol-2-yl)ethyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NCCc2ncc[nH]2)CCCS1
InChIInChI=1S/C11H17N3OS/c1-11(4-2-8-16-11)10(15)14-5-3-9-12-6-7-13-9/h6-7H,2-5,8H2,1H3,(H,12,13)(H,14,15)
InChIKeyLOWPXXJOXBYJAQ-UHFFFAOYSA-N
XLogP1.35
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-2-yl)ethyl]-2-methylthiolane-2-carboxamide?
The IUPAC name of N-[2-(1H-imidazol-2-yl)ethyl]-2-methylthiolane-2-carboxamide (CID 115702011) is N-[2-(1H-imidazol-2-yl)ethyl]-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-[2-(1H-imidazol-2-yl)ethyl]-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-[2-(1H-imidazol-2-yl)ethyl]-2-methylthiolane-2-carboxamide is CC1(C(=O)NCCc2ncc[nH]2)CCCS1.
What is the InChIKey of N-[2-(1H-imidazol-2-yl)ethyl]-2-methylthiolane-2-carboxamide?
The InChIKey is LOWPXXJOXBYJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-11(4-2-8-16-11)10(15)14-5-3-9-12-6-7-13-9/h6-7H,2-5,8H2,1H3,(H,12,13)(H,14,15).
What are the key properties of N-[2-(1H-imidazol-2-yl)ethyl]-2-methylthiolane-2-carboxamide?
N-[2-(1H-imidazol-2-yl)ethyl]-2-methylthiolane-2-carboxamide has a molecular weight of 239.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-2-yl)ethyl]-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 115702011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).