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

C23H27FN4OS — CID 8703871

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
SMILESN#Cc1c(NC(=O)CCN2CCN(c3ccc(F)cc3)CC2)sc2c1CCCCC2
InChIInChI=1S/C23H27FN4OS/c24-17-6-8-18(9-7-17)28-14-12-27(13-15-28)11-10-22(29)26-23-20(16-25)19-4-2-1-3-5-21(19)30-23/h6-9H,1-5,10-15H2,(H,26,29)
InChIKeyLTEIJZWZCYSKRV-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.18
Rot. Bonds5

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

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide (PubChem CID 8703871) has the molecular formula C23H27FN4OS and a molecular weight of 426.56 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
PubChem CID8703871
Molecular FormulaC23H27FN4OS
Molecular Weight426.56 g/mol
Exact Mass426.19
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
SMILESN#Cc1c(NC(=O)CCN2CCN(c3ccc(F)cc3)CC2)sc2c1CCCCC2
InChIInChI=1S/C23H27FN4OS/c24-17-6-8-18(9-7-17)28-14-12-27(13-15-28)11-10-22(29)26-23-20(16-25)19-4-2-1-3-5-21(19)30-23/h6-9H,1-5,10-15H2,(H,26,29)
InChIKeyLTEIJZWZCYSKRV-UHFFFAOYSA-N
XLogP4.18
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 8688142
3-[4-(4-acetylphenyl)piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 55354571
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 22198448
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-pyridin-2-ylpiperazin-1-yl)propanamide
CID 8546057
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
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propanamide
CID 19591053
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide
CID 112798733
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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide (CID 8703871) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-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-(4-fluorophenyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide is N#Cc1c(NC(=O)CCN2CCN(c3ccc(F)cc3)CC2)sc2c1CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide?
The InChIKey is LTEIJZWZCYSKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4OS/c24-17-6-8-18(9-7-17)28-14-12-27(13-15-28)11-10-22(29)26-23-20(16-25)19-4-2-1-3-5-21(19)30-23/h6-9H,1-5,10-15H2,(H,26,29).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide has a molecular weight of 426.56 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 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-(4-fluorophenyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 8703871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).