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

C23H27N3OS — CID 55499106

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(2-phenylpyrrolidin-1-yl)propanamide
SMILESN#Cc1c(NC(=O)CCN2CCCC2c2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C23H27N3OS/c24-16-19-18-10-5-2-6-12-21(18)28-23(19)25-22(27)13-15-26-14-7-11-20(26)17-8-3-1-4-9-17/h1,3-4,8-9,20H,2,5-7,10-15H2,(H,25,27)
InChIKeyJNEMQZAFLDKOGO-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.05
Rot. Bonds5

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

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(2-phenylpyrrolidin-1-yl)propanamide (PubChem CID 55499106) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(2-phenylpyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(2-phenylpyrrolidin-1-yl)propanamide
PubChem CID55499106
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(2-phenylpyrrolidin-1-yl)propanamide
SMILESN#Cc1c(NC(=O)CCN2CCCC2c2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C23H27N3OS/c24-16-19-18-10-5-2-6-12-21(18)28-23(19)25-22(27)13-15-26-14-7-11-20(26)17-8-3-1-4-9-17/h1,3-4,8-9,20H,2,5-7,10-15H2,(H,25,27)
InChIKeyJNEMQZAFLDKOGO-UHFFFAOYSA-N
XLogP5.05
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 24589235
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-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 29163477
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid
CID 45042536
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9451044
2-(azocan-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 8583837
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-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
3-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 119038491

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(2-phenylpyrrolidin-1-yl)propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(2-phenylpyrrolidin-1-yl)propanamide (CID 55499106) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(2-phenylpyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(2-phenylpyrrolidin-1-yl)propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(2-phenylpyrrolidin-1-yl)propanamide is N#Cc1c(NC(=O)CCN2CCCC2c2ccccc2)sc2c1CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(2-phenylpyrrolidin-1-yl)propanamide?
The InChIKey is JNEMQZAFLDKOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c24-16-19-18-10-5-2-6-12-21(18)28-23(19)25-22(27)13-15-26-14-7-11-20(26)17-8-3-1-4-9-17/h1,3-4,8-9,20H,2,5-7,10-15H2,(H,25,27).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(2-phenylpyrrolidin-1-yl)propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(2-phenylpyrrolidin-1-yl)propanamide has a molecular weight of 393.56 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-(2-phenylpyrrolidin-1-yl)propanamide is sourced from PubChem (CID 55499106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).