5-cyano-N-[6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylidenecyclohexen-1-yl)-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide

C22H27N7O3S — CID 89250989

IUPAC5-cyano-N-[6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylidenecyclohexen-1-yl)-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide
SMILESC=C1CC=C(c2nc(C3CN(C)S(=O)(=O)N(C)C3)ccc2NC(=O)C2=NCC(C#N)N2)CC1
InChIInChI=1S/C22H27N7O3S/c1-14-4-6-15(7-5-14)20-19(27-22(30)21-24-11-17(10-23)25-21)9-8-18(26-20)16-12-28(2)33(31,32)29(3)13-16/h6,8-9,16-17H,1,4-5,7,11-13H2,2-3H3,(H,24,25)(H,27,30)
InChIKeyRVJDKOBNIHVHGC-UHFFFAOYSA-N
MW469.57 g/mol
LogP1.24
Rot. Bonds4

About 5-cyano-N-[6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylidenecyclohexen-1-yl)-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide

5-cyano-N-[6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylidenecyclohexen-1-yl)-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide (PubChem CID 89250989) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 5-cyano-N-[6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylidenecyclohexen-1-yl)-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylidenecyclohexen-1-yl)-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide
PubChem CID89250989
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC Name5-cyano-N-[6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylidenecyclohexen-1-yl)-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide
SMILESC=C1CC=C(c2nc(C3CN(C)S(=O)(=O)N(C)C3)ccc2NC(=O)C2=NCC(C#N)N2)CC1
InChIInChI=1S/C22H27N7O3S/c1-14-4-6-15(7-5-14)20-19(27-22(30)21-24-11-17(10-23)25-21)9-8-18(26-20)16-12-28(2)33(31,32)29(3)13-16/h6,8-9,16-17H,1,4-5,7,11-13H2,2-3H3,(H,24,25)(H,27,30)
InChIKeyRVJDKOBNIHVHGC-UHFFFAOYSA-N
XLogP1.24
TPSA130.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylidenecyclohexen-1-yl)-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylidenecyclohexen-1-yl)-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide (CID 89250989) is 5-cyano-N-[6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylidenecyclohexen-1-yl)-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylidenecyclohexen-1-yl)-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylidenecyclohexen-1-yl)-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide is C=C1CC=C(c2nc(C3CN(C)S(=O)(=O)N(C)C3)ccc2NC(=O)C2=NCC(C#N)N2)CC1.
What is the InChIKey of 5-cyano-N-[6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylidenecyclohexen-1-yl)-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide?
The InChIKey is RVJDKOBNIHVHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3S/c1-14-4-6-15(7-5-14)20-19(27-22(30)21-24-11-17(10-23)25-21)9-8-18(26-20)16-12-28(2)33(31,32)29(3)13-16/h6,8-9,16-17H,1,4-5,7,11-13H2,2-3H3,(H,24,25)(H,27,30).
What are the key properties of 5-cyano-N-[6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylidenecyclohexen-1-yl)-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide?
5-cyano-N-[6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylidenecyclohexen-1-yl)-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylidenecyclohexen-1-yl)-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide is sourced from PubChem (CID 89250989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).