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

C23H27FN4OS — CID 55430351

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H27FN4OS/c1-16(27-11-13-28(14-12-27)20-9-6-5-8-19(20)24)22(29)26-23-18(15-25)17-7-3-2-4-10-21(17)30-23/h5-6,8-9,16H,2-4,7,10-14H2,1H3,(H,26,29)
InChIKeyMFGDJYAPZRJXGY-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.18
Rot. Bonds4

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

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide (PubChem CID 55430351) 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)-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
PubChem CID55430351
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)-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H27FN4OS/c1-16(27-11-13-28(14-12-27)20-9-6-5-8-19(20)24)22(29)26-23-18(15-25)17-7-3-2-4-10-21(17)30-23/h5-6,8-9,16H,2-4,7,10-14H2,1H3,(H,26,29)
InChIKeyMFGDJYAPZRJXGY-UHFFFAOYSA-N
XLogP4.18
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

(2S)-2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 40968226
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 41208171
(2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 25372763
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 24506948
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylmorpholin-4-yl]propanamide
CID 100841326
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(3-methylpiperidin-1-yl)propanamide
CID 24506599
(2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 26300843
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 41131183
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 24506758
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-oxopiperazin-1-yl)propanamide
CID 71899234

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide (CID 55430351) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(2-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)-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide is CC(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide?
The InChIKey is MFGDJYAPZRJXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4OS/c1-16(27-11-13-28(14-12-27)20-9-6-5-8-19(20)24)22(29)26-23-18(15-25)17-7-3-2-4-10-21(17)30-23/h5-6,8-9,16H,2-4,7,10-14H2,1H3,(H,26,29).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide has a molecular weight of 426.56 g/mol, XLogP of 4.18, 4 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)-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 55430351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).