3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide

C15H26N4OS — CID 71868115

IUPAC3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide
SMILESCCSC1CCCCN(C(=O)NC(C)c2cnn(C)c2)C1
InChIInChI=1S/C15H26N4OS/c1-4-21-14-7-5-6-8-19(11-14)15(20)17-12(2)13-9-16-18(3)10-13/h9-10,12,14H,4-8,11H2,1-3H3,(H,17,20)
InChIKeyCXRIBJJGNDIJFJ-UHFFFAOYSA-N
MW310.47 g/mol
LogP2.80
Rot. Bonds4

About 3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide

3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide (PubChem CID 71868115) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide
PubChem CID71868115
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide
SMILESCCSC1CCCCN(C(=O)NC(C)c2cnn(C)c2)C1
InChIInChI=1S/C15H26N4OS/c1-4-21-14-7-5-6-8-19(11-14)15(20)17-12(2)13-9-16-18(3)10-13/h9-10,12,14H,4-8,11H2,1-3H3,(H,17,20)
InChIKeyCXRIBJJGNDIJFJ-UHFFFAOYSA-N
XLogP2.80
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide?
The IUPAC name of 3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide (CID 71868115) is 3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide.
What is the SMILES notation for 3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide?
The canonical SMILES for 3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide is CCSC1CCCCN(C(=O)NC(C)c2cnn(C)c2)C1.
What is the InChIKey of 3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide?
The InChIKey is CXRIBJJGNDIJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-4-21-14-7-5-6-8-19(11-14)15(20)17-12(2)13-9-16-18(3)10-13/h9-10,12,14H,4-8,11H2,1-3H3,(H,17,20).
What are the key properties of 3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide?
3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide has a molecular weight of 310.47 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide is sourced from PubChem (CID 71868115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).