N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide

C20H30N4O3S — CID 78899203

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide
SMILESCOCCN(CCC(=O)Nc1sc2c(c1C#N)CCCCC2)CC(=O)N(C)C
InChIInChI=1S/C20H30N4O3S/c1-23(2)19(26)14-24(11-12-27-3)10-9-18(25)22-20-16(13-21)15-7-5-4-6-8-17(15)28-20/h4-12,14H2,1-3H3,(H,22,25)
InChIKeyGISHONXXQBYBPG-UHFFFAOYSA-N
MW406.55 g/mol
LogP2.25
Rot. Bonds9

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide (PubChem CID 78899203) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide
PubChem CID78899203
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide
SMILESCOCCN(CCC(=O)Nc1sc2c(c1C#N)CCCCC2)CC(=O)N(C)C
InChIInChI=1S/C20H30N4O3S/c1-23(2)19(26)14-24(11-12-27-3)10-9-18(25)22-20-16(13-21)15-7-5-4-6-8-17(15)28-20/h4-12,14H2,1-3H3,(H,22,25)
InChIKeyGISHONXXQBYBPG-UHFFFAOYSA-N
XLogP2.25
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.25
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)-3-(dipropylamino)propanamide
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CID 27067386
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[cyclohexyl(methyl)amino]propanamide
CID 51431521
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
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl(2-phenoxyethyl)amino]propanamide
CID 8797523
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 75414435
methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43031216
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-(4-fluorophenoxy)ethyl-methylamino]propanamide
CID 24507598
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide
CID 16555024
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
CID 22200480

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-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide (CID 78899203) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide is COCCN(CCC(=O)Nc1sc2c(c1C#N)CCCCC2)CC(=O)N(C)C.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide?
The InChIKey is GISHONXXQBYBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-23(2)19(26)14-24(11-12-27-3)10-9-18(25)22-20-16(13-21)15-7-5-4-6-8-17(15)28-20/h4-12,14H2,1-3H3,(H,22,25).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide has a molecular weight of 406.55 g/mol, XLogP of 2.25, 9 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)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide is sourced from PubChem (CID 78899203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).