N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide

C24H32N4O3S — CID 40971915

IUPACN-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
SMILESCCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)c2C#N)C1
InChIInChI=1S/C24H32N4O3S/c1-4-23(2,3)15-8-9-16-17(13-25)20(32-18(16)12-15)26-19(29)14-28-21(30)24(27-22(28)31)10-6-5-7-11-24/h15H,4-12,14H2,1-3H3,(H,26,29)(H,27,31)/t15-/m0/s1
InChIKeyJPIMSIYFOCUADP-HNNXBMFYSA-N
MW456.61 g/mol
LogP4.35
Rot. Bonds5

About N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide

N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (PubChem CID 40971915) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide.

Molecular Properties

Compound NameN-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
PubChem CID40971915
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC NameN-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
SMILESCCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)c2C#N)C1
InChIInChI=1S/C24H32N4O3S/c1-4-23(2,3)15-8-9-16-17(13-25)20(32-18(16)12-15)26-19(29)14-28-21(30)24(27-22(28)31)10-6-5-7-11-24/h15H,4-12,14H2,1-3H3,(H,26,29)(H,27,31)/t15-/m0/s1
InChIKeyJPIMSIYFOCUADP-HNNXBMFYSA-N
XLogP4.35
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide with MolForge

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Related Compounds

N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 25398811
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 38852024
N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 903310
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclopentylpropanamide
CID 5105021
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(dimethylamino)acetamide
CID 22200583
5-[[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 40573625
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 42970953
2-(4-chlorophenyl)-N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 7027660
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 3506648
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
CID 2056584
2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5187184
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 22200655

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The IUPAC name of N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (CID 40971915) is N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide.
What is the SMILES notation for N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The canonical SMILES for N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)c2C#N)C1.
What is the InChIKey of N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The InChIKey is JPIMSIYFOCUADP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-4-23(2,3)15-8-9-16-17(13-25)20(32-18(16)12-15)26-19(29)14-28-21(30)24(27-22(28)31)10-6-5-7-11-24/h15H,4-12,14H2,1-3H3,(H,26,29)(H,27,31)/t15-/m0/s1.
What are the key properties of N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 456.61 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 40971915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).