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

C24H25N3O3S — CID 3834780

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H25N3O3S/c1-14(2)12-19(27-23(29)16-9-6-7-10-17(16)24(27)30)21(28)26-22-18(13-25)15-8-4-3-5-11-20(15)31-22/h6-7,9-10,14,19H,3-5,8,11-12H2,1-2H3,(H,26,28)
InChIKeyVLDWNBFZFIMHAA-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.54
Rot. Bonds5

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

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide (PubChem CID 3834780) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
PubChem CID3834780
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H25N3O3S/c1-14(2)12-19(27-23(29)16-9-6-7-10-17(16)24(27)30)21(28)26-22-18(13-25)15-8-4-3-5-11-20(15)31-22/h6-7,9-10,14,19H,3-5,8,11-12H2,1-2H3,(H,26,28)
InChIKeyVLDWNBFZFIMHAA-UHFFFAOYSA-N
XLogP4.54
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 5124863
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2787603
[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 1251934
(2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1192432
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-oxo-1-pyridinyl)acetate
CID 8987547
(6S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 978464
(6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 978462
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 71300013
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 24506948
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide
CID 71888451

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide (CID 3834780) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide is CC(C)CC(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The InChIKey is VLDWNBFZFIMHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-14(2)12-19(27-23(29)16-9-6-7-10-17(16)24(27)30)21(28)26-22-18(13-25)15-8-4-3-5-11-20(15)31-22/h6-7,9-10,14,19H,3-5,8,11-12H2,1-2H3,(H,26,28).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide has a molecular weight of 435.55 g/mol, XLogP of 4.54, 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)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide is sourced from PubChem (CID 3834780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).