2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

C23H27N5O3S — CID 58387010

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCN1CC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CN(C)S1(=O)=O
InChIInChI=1S/C23H27N5O3S/c1-27-14-19(15-28(2)32(27,30)31)17-8-9-18(21(10-17)16-6-4-3-5-7-16)11-22(29)23-25-13-20(12-24)26-23/h6,8-10,13,19H,3-5,7,11,14-15H2,1-2H3,(H,25,26)
InChIKeyNFPPOTZDRONYJF-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.87
Rot. Bonds5

About 2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 58387010) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID58387010
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCN1CC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CN(C)S1(=O)=O
InChIInChI=1S/C23H27N5O3S/c1-27-14-19(15-28(2)32(27,30)31)17-8-9-18(21(10-17)16-6-4-3-5-7-16)11-22(29)23-25-13-20(12-24)26-23/h6,8-10,13,19H,3-5,7,11,14-15H2,1-2H3,(H,25,26)
InChIKeyNFPPOTZDRONYJF-UHFFFAOYSA-N
XLogP2.87
TPSA110.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 58387010) is 2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is CN1CC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CN(C)S1(=O)=O.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is NFPPOTZDRONYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-27-14-19(15-28(2)32(27,30)31)17-8-9-18(21(10-17)16-6-4-3-5-7-16)11-22(29)23-25-13-20(12-24)26-23/h6,8-10,13,19H,3-5,7,11,14-15H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 453.57 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 58387010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).