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

C25H34N4O3S — CID 25398811

IUPACN-[(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
SMILESCCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)c2C#N)C1
InChIInChI=1S/C25H34N4O3S/c1-5-24(3,4)16-6-7-17-18(13-26)21(33-19(17)12-16)27-20(30)14-29-22(31)25(28-23(29)32)10-8-15(2)9-11-25/h15-16H,5-12,14H2,1-4H3,(H,27,30)(H,28,32)/t15?,16-,25?/m0/s1
InChIKeyYUMAOHYJVLIWPF-BUAFLGJXSA-N
MW470.64 g/mol
LogP4.60
Rot. Bonds5

About 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

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 (PubChem CID 25398811) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 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-(8-methyl-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-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
PubChem CID25398811
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC NameN-[(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
SMILESCCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)c2C#N)C1
InChIInChI=1S/C25H34N4O3S/c1-5-24(3,4)16-6-7-17-18(13-26)21(33-19(17)12-16)27-20(30)14-29-22(31)25(28-23(29)32)10-8-15(2)9-11-25/h15-16H,5-12,14H2,1-4H3,(H,27,30)(H,28,32)/t15?,16-,25?/m0/s1
InChIKeyYUMAOHYJVLIWPF-BUAFLGJXSA-N
XLogP4.60
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(8-methyl-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-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (CID 25398811) is 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.
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-(8-methyl-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-(8-methyl-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(CCC(C)CC4)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-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The InChIKey is YUMAOHYJVLIWPF-BUAFLGJXSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-5-24(3,4)16-6-7-17-18(13-26)21(33-19(17)12-16)27-20(30)14-29-22(31)25(28-23(29)32)10-8-15(2)9-11-25/h15-16H,5-12,14H2,1-4H3,(H,27,30)(H,28,32)/t15?,16-,25?/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-(8-methyl-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-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 470.64 g/mol, XLogP of 4.60, 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-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 25398811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).