3-(cyanomethyl)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide

C18H25N3OS — CID 158936718

IUPAC3-(cyanomethyl)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide
SMILESCCC1(C(=O)Nc2cnc(C3CCCCC3)s2)CC(CC#N)C1
InChIInChI=1S/C18H25N3OS/c1-2-18(10-13(11-18)8-9-19)17(22)21-15-12-20-16(23-15)14-6-4-3-5-7-14/h12-14H,2-8,10-11H2,1H3,(H,21,22)
InChIKeyJJSWDHFMVOSAEC-UHFFFAOYSA-N
MW331.49 g/mol
LogP4.85
Rot. Bonds5

About 3-(cyanomethyl)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide

3-(cyanomethyl)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide (PubChem CID 158936718) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide
PubChem CID158936718
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name3-(cyanomethyl)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide
SMILESCCC1(C(=O)Nc2cnc(C3CCCCC3)s2)CC(CC#N)C1
InChIInChI=1S/C18H25N3OS/c1-2-18(10-13(11-18)8-9-19)17(22)21-15-12-20-16(23-15)14-6-4-3-5-7-14/h12-14H,2-8,10-11H2,1H3,(H,21,22)
InChIKeyJJSWDHFMVOSAEC-UHFFFAOYSA-N
XLogP4.85
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide?
The IUPAC name of 3-(cyanomethyl)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide (CID 158936718) is 3-(cyanomethyl)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-(cyanomethyl)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide?
The canonical SMILES for 3-(cyanomethyl)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide is CCC1(C(=O)Nc2cnc(C3CCCCC3)s2)CC(CC#N)C1.
What is the InChIKey of 3-(cyanomethyl)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide?
The InChIKey is JJSWDHFMVOSAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-2-18(10-13(11-18)8-9-19)17(22)21-15-12-20-16(23-15)14-6-4-3-5-7-14/h12-14H,2-8,10-11H2,1H3,(H,21,22).
What are the key properties of 3-(cyanomethyl)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide?
3-(cyanomethyl)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide has a molecular weight of 331.49 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide is sourced from PubChem (CID 158936718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).