N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide

C22H25N3O3S — CID 46562184

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
SMILESCN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)CC1COc2ccccc2O1
InChIInChI=1S/C22H25N3O3S/c1-25(12-15-14-27-18-8-5-6-9-19(18)28-15)13-21(26)24-22-17(11-23)16-7-3-2-4-10-20(16)29-22/h5-6,8-9,15H,2-4,7,10,12-14H2,1H3,(H,24,26)
InChIKeyLFTIJBKHRBPIBI-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.60
Rot. Bonds5

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide (PubChem CID 46562184) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
PubChem CID46562184
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
SMILESCN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)CC1COc2ccccc2O1
InChIInChI=1S/C22H25N3O3S/c1-25(12-15-14-27-18-8-5-6-9-19(18)28-15)13-21(26)24-22-17(11-23)16-7-3-2-4-10-20(16)29-22/h5-6,8-9,15H,2-4,7,10,12-14H2,1H3,(H,24,26)
InChIKeyLFTIJBKHRBPIBI-UHFFFAOYSA-N
XLogP3.60
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide with MolForge

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Related Compounds

2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 17427393
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
CID 22200480
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-ethylphenyl)methyl-methylamino]acetamide
CID 8025615
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]acetamide
CID 111336320
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
(2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7389845
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9433943
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 75414435
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetamide
CID 9103649
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanamide
CID 9036031
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9050116
4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide
CID 27247292

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide (CID 46562184) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide is CN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)CC1COc2ccccc2O1.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide?
The InChIKey is LFTIJBKHRBPIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-25(12-15-14-27-18-8-5-6-9-19(18)28-15)13-21(26)24-22-17(11-23)16-7-3-2-4-10-20(16)29-22/h5-6,8-9,15H,2-4,7,10,12-14H2,1H3,(H,24,26).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide has a molecular weight of 411.53 g/mol, XLogP of 3.60, 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)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide is sourced from PubChem (CID 46562184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).