N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-hydroxypiperidin-1-yl)propanamide

C18H25N3O2S — CID 27070044

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-hydroxypiperidin-1-yl)propanamide
SMILESN#Cc1c(NC(=O)CCN2CCC(O)CC2)sc2c1CCCCC2
InChIInChI=1S/C18H25N3O2S/c19-12-15-14-4-2-1-3-5-16(14)24-18(15)20-17(23)8-11-21-9-6-13(22)7-10-21/h13,22H,1-11H2,(H,20,23)
InChIKeyKWENCDDMYJPWGY-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.67
Rot. Bonds4

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-hydroxypiperidin-1-yl)propanamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-hydroxypiperidin-1-yl)propanamide (PubChem CID 27070044) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-hydroxypiperidin-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-hydroxypiperidin-1-yl)propanamide
PubChem CID27070044
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-hydroxypiperidin-1-yl)propanamide
SMILESN#Cc1c(NC(=O)CCN2CCC(O)CC2)sc2c1CCCCC2
InChIInChI=1S/C18H25N3O2S/c19-12-15-14-4-2-1-3-5-16(14)24-18(15)20-17(23)8-11-21-9-6-13(22)7-10-21/h13,22H,1-11H2,(H,20,23)
InChIKeyKWENCDDMYJPWGY-UHFFFAOYSA-N
XLogP2.67
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-hydroxypiperidin-1-yl)propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-hydroxypiperidin-1-yl)propanamide (CID 27070044) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-hydroxypiperidin-1-yl)propanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-hydroxypiperidin-1-yl)propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-hydroxypiperidin-1-yl)propanamide is N#Cc1c(NC(=O)CCN2CCC(O)CC2)sc2c1CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-hydroxypiperidin-1-yl)propanamide?
The InChIKey is KWENCDDMYJPWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c19-12-15-14-4-2-1-3-5-16(14)24-18(15)20-17(23)8-11-21-9-6-13(22)7-10-21/h13,22H,1-11H2,(H,20,23).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-hydroxypiperidin-1-yl)propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-hydroxypiperidin-1-yl)propanamide has a molecular weight of 347.48 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-hydroxypiperidin-1-yl)propanamide is sourced from PubChem (CID 27070044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).