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

C22H27N5OS — CID 8546057

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
SMILESN#Cc1c(NC(=O)CCN2CCN(c3ccccn3)CC2)sc2c1CCCCC2
InChIInChI=1S/C22H27N5OS/c23-16-18-17-6-2-1-3-7-19(17)29-22(18)25-21(28)9-11-26-12-14-27(15-13-26)20-8-4-5-10-24-20/h4-5,8,10H,1-3,6-7,9,11-15H2,(H,25,28)
InChIKeyTVDJHRSPYJRFBX-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.43
Rot. Bonds5

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

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide (PubChem CID 8546057) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
PubChem CID8546057
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
SMILESN#Cc1c(NC(=O)CCN2CCN(c3ccccn3)CC2)sc2c1CCCCC2
InChIInChI=1S/C22H27N5OS/c23-16-18-17-6-2-1-3-7-19(17)29-22(18)25-21(28)9-11-26-12-14-27(15-13-26)20-8-4-5-10-24-20/h4-5,8,10H,1-3,6-7,9,11-15H2,(H,25,28)
InChIKeyTVDJHRSPYJRFBX-UHFFFAOYSA-N
XLogP3.43
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-phenylpiperazin-1-yl)propanamide
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CID 22199051
3-[4-(4-acetylphenyl)piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 55354571
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide
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3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 24585966
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid
CID 45042536
3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 55504345
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propanamide
CID 112826194
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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-pyridin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide (CID 8546057) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide is N#Cc1c(NC(=O)CCN2CCN(c3ccccn3)CC2)sc2c1CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is TVDJHRSPYJRFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c23-16-18-17-6-2-1-3-7-19(17)29-22(18)25-21(28)9-11-26-12-14-27(15-13-26)20-8-4-5-10-24-20/h4-5,8,10H,1-3,6-7,9,11-15H2,(H,25,28).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 409.56 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyridin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 8546057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).