N-[2-(cyclohexen-1-yl)-4-(2-ethyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-isocyano-N-[2-spiro[5.5]undec-3-en-3-yl-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-pyrrole-2-carboxamide

C95H125N21O16S6 — CID 161252314

About N-[2-(cyclohexen-1-yl)-4-(2-ethyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-isocyano-N-[2-spiro[5.5]undec-3-en-3-yl-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-pyrrole-2-carboxamide

N-[2-(cyclohexen-1-yl)-4-(2-ethyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-isocyano-N-[2-spiro[5.5]undec-3-en-3-yl-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 161252314) has the molecular formula C95H125N21O16S6 and a molecular weight of 2009.58 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-4-(2-ethyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-isocyano-N-[2-spiro[5.5]undec-3-en-3-yl-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)-4-(2-ethyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-isocyano-N-[2-spiro[5.5]undec-3-en-3-yl-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 161252314
• Molecular Formula: C95H125N21O16S6
• Molecular Weight: 2009.58 g/mol
• Exact Mass: 2007.79
• IUPAC Name: N-[2-(cyclohexen-1-yl)-4-(2-ethyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-isocyano-N-[2-spiro[5.5]undec-3-en-3-yl-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-pyrrole-2-carboxamide
• SMILES: CCN1CC(c2ccc(NC(=O)c3ncc(C)[nH]3)c(N3CCC(C)CC3)c2)CN(CC)S1(=O)=O.CCN1S(=O)(=O)CC(c2ccc(NC(=O)c3ncc(C)[nH]3)c(C3=CCCCC3)c2)CS1(=O)=O.[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C3CS(=O)(=O)NS(=O)(=O)C3)cc2C2=CCC3(CCCCC3)CC2)c1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CN(C)S(=O)(=O)N(C)C3)cc2N2CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C26H30N4O5S2.C24H36N6O3S.C23H31N7O3S.C22H28N4O5S2/c1-27-21-14-24(28-15-21)25(31)29-23-6-5-19(20-16-36(32,33)30-37(34,35)17-20)13-22(23)18-7-11-26(12-8-18)9-3-2-4-10-26;1-5-29-15-20(16-30(6-2)34(29,32)33)19-7-8-21(27-24(31)23-25-14-18(4)26-23)22(13-19)28-11-9-17(3)10-12-28;1-23(2)8-10-30(11-9-23)19-12-16(17-14-28(4)34(32,33)29(5)15-17)6-7-18(19)26-22(31)21-25-13-20(24-3)27-21;1-3-26-32(28,29)13-18(14-33(26,30)31)17-9-10-20(19(11-17)16-7-5-4-6-8-16)25-22(27)21-23-12-15(2)24-21/h5-7,13-15,20,28,30H,2-4,8-12,16-17H2,(H,29,31);7-8,13-14,17,20H,5-6,9-12,15-16H2,1-4H3,(H,25,26)(H,27,31);6-7,12-13,17H,8-11,14-15H2,1-2,4-5H3,(H,25,27)(H,26,31);7,9-12,18H,3-6,8,13-14H2,1-2H3,(H,23,24)(H,25,27)
• InChIKey: VBKUUMHGZOXWMJ-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 466.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2009.58
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)-4-(2-ethyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-isocyano-N-[2-spiro[5.5]undec-3-en-3-yl-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)-4-(2-ethyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-isocyano-N-[2-spiro[5.5]undec-3-en-3-yl-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-pyrrole-2-carboxamide (CID 161252314) is N-[2-(cyclohexen-1-yl)-4-(2-ethyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-isocyano-N-[2-spiro[5.5]undec-3-en-3-yl-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)-4-(2-ethyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-isocyano-N-[2-spiro[5.5]undec-3-en-3-yl-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)-4-(2-ethyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-isocyano-N-[2-spiro[5.5]undec-3-en-3-yl-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-pyrrole-2-carboxamide is CCN1CC(c2ccc(NC(=O)c3ncc(C)[nH]3)c(N3CCC(C)CC3)c2)CN(CC)S1(=O)=O.CCN1S(=O)(=O)CC(c2ccc(NC(=O)c3ncc(C)[nH]3)c(C3=CCCCC3)c2)CS1(=O)=O.[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C3CS(=O)(=O)NS(=O)(=O)C3)cc2C2=CCC3(CCCCC3)CC2)c1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CN(C)S(=O)(=O)N(C)C3)cc2N2CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)-4-(2-ethyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-isocyano-N-[2-spiro[5.5]undec-3-en-3-yl-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-pyrrole-2-carboxamide?

The InChIKey is VBKUUMHGZOXWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S2.C24H36N6O3S.C23H31N7O3S.C22H28N4O5S2/c1-27-21-14-24(28-15-21)25(31)29-23-6-5-19(20-16-36(32,33)30-37(34,35)17-20)13-22(23)18-7-11-26(12-8-18)9-3-2-4-10-26;1-5-29-15-20(16-30(6-2)34(29,32)33)19-7-8-21(27-24(31)23-25-14-18(4)26-23)22(13-19)28-11-9-17(3)10-12-28;1-23(2)8-10-30(11-9-23)19-12-16(17-14-28(4)34(32,33)29(5)15-17)6-7-18(19)26-22(31)21-25-13-20(24-3)27-21;1-3-26-32(28,29)13-18(14-33(26,30)31)17-9-10-20(19(11-17)16-7-5-4-6-8-16)25-22(27)21-23-12-15(2)24-21/h5-7,13-15,20,28,30H,2-4,8-12,16-17H2,(H,29,31);7-8,13-14,17,20H,5-6,9-12,15-16H2,1-4H3,(H,25,26)(H,27,31);6-7,12-13,17H,8-11,14-15H2,1-2,4-5H3,(H,25,27)(H,26,31);7,9-12,18H,3-6,8,13-14H2,1-2H3,(H,23,24)(H,25,27).

What are the key properties of N-[2-(cyclohexen-1-yl)-4-(2-ethyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-isocyano-N-[2-spiro[5.5]undec-3-en-3-yl-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-pyrrole-2-carboxamide?

N-[2-(cyclohexen-1-yl)-4-(2-ethyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-isocyano-N-[2-spiro[5.5]undec-3-en-3-yl-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 2009.58 g/mol, XLogP of 13.93, 19 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)-4-(2-ethyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-isocyano-N-[2-spiro[5.5]undec-3-en-3-yl-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 161252314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).