N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide

C22H27N5OS — CID 112798733

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide
SMILESN#Cc1c(NC(=O)CCN2CCN(Cc3ccncc3)CC2)sc2c1CCCC2
InChIInChI=1S/C22H27N5OS/c23-15-19-18-3-1-2-4-20(18)29-22(19)25-21(28)7-10-26-11-13-27(14-12-26)16-17-5-8-24-9-6-17/h5-6,8-9H,1-4,7,10-14,16H2,(H,25,28)
InChIKeyOYSGFUCEUSCPKP-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.04
Rot. Bonds6

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide (PubChem CID 112798733) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide
PubChem CID112798733
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide
SMILESN#Cc1c(NC(=O)CCN2CCN(Cc3ccncc3)CC2)sc2c1CCCC2
InChIInChI=1S/C22H27N5OS/c23-15-19-18-3-1-2-4-20(18)29-22(19)25-21(28)7-10-26-11-13-27(14-12-26)16-17-5-8-24-9-6-17/h5-6,8-9H,1-4,7,10-14,16H2,(H,25,28)
InChIKeyOYSGFUCEUSCPKP-UHFFFAOYSA-N
XLogP3.04
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801324
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
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 22195796
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]propanamide
CID 166233229
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 8546057
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195895
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 8688142
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 8703871
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-acetylphenyl)piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 55354571
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
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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide (CID 112798733) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide is N#Cc1c(NC(=O)CCN2CCN(Cc3ccncc3)CC2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide?
The InChIKey is OYSGFUCEUSCPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c23-15-19-18-3-1-2-4-20(18)29-22(19)25-21(28)7-10-26-11-13-27(14-12-26)16-17-5-8-24-9-6-17/h5-6,8-9H,1-4,7,10-14,16H2,(H,25,28).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide has a molecular weight of 409.56 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 112798733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).