5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide

C30H39N5O3S — CID 24874593

IUPAC5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide
SMILESCCC(CC)(c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC3(CCCC3)CC2)c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C30H39N5O3S/c1-3-30(4-2,35-15-17-39(37,38)18-16-35)23-7-8-26(34-28(36)27-32-21-24(20-31)33-27)25(19-23)22-9-13-29(14-10-22)11-5-6-12-29/h7-9,19,21H,3-6,10-18H2,1-2H3,(H,32,33)(H,34,36)
InChIKeySCVPKBZPZSXPMU-UHFFFAOYSA-N
MW549.74 g/mol
LogP5.41
Rot. Bonds7

About 5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide (PubChem CID 24874593) has the molecular formula C30H39N5O3S and a molecular weight of 549.74 g/mol. Its IUPAC name is 5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide
PubChem CID24874593
Molecular FormulaC30H39N5O3S
Molecular Weight549.74 g/mol
Exact Mass549.28
IUPAC Name5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide
SMILESCCC(CC)(c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC3(CCCC3)CC2)c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C30H39N5O3S/c1-3-30(4-2,35-15-17-39(37,38)18-16-35)23-7-8-26(34-28(36)27-32-21-24(20-31)33-27)25(19-23)22-9-13-29(14-10-22)11-5-6-12-29/h7-9,19,21H,3-6,10-18H2,1-2H3,(H,32,33)(H,34,36)
InChIKeySCVPKBZPZSXPMU-UHFFFAOYSA-N
XLogP5.41
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide (CID 24874593) is 5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide is CCC(CC)(c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC3(CCCC3)CC2)c1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide?
The InChIKey is SCVPKBZPZSXPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3S/c1-3-30(4-2,35-15-17-39(37,38)18-16-35)23-7-8-26(34-28(36)27-32-21-24(20-31)33-27)25(19-23)22-9-13-29(14-10-22)11-5-6-12-29/h7-9,19,21H,3-6,10-18H2,1-2H3,(H,32,33)(H,34,36).
What are the key properties of 5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide has a molecular weight of 549.74 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).