N-[2-(cyclohexen-1-yl)-4-[2-(3-pyrrolidin-1-ylpropoxy)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide

C112H149N21O9S — CID 158884264

About N-[2-(cyclohexen-1-yl)-4-[2-(3-pyrrolidin-1-ylpropoxy)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide

N-[2-(cyclohexen-1-yl)-4-[2-(3-pyrrolidin-1-ylpropoxy)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 158884264) has the molecular formula C112H149N21O9S and a molecular weight of 1965.63 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-4-[2-(3-pyrrolidin-1-ylpropoxy)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)-4-[2-(3-pyrrolidin-1-ylpropoxy)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• PubChem CID: 158884264
• Molecular Formula: C112H149N21O9S
• Molecular Weight: 1965.63 g/mol
• Exact Mass: 1964.16
• IUPAC Name: N-[2-(cyclohexen-1-yl)-4-[2-(3-pyrrolidin-1-ylpropoxy)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• SMILES: [C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C(C)(C)OCCN3CCOCC3)cc2C2=CCC(C)(C)CC2)c1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)N3CCN(CC)CC3)cc2N2CCC(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)OCCCN3CCCC3)cc2C2=CCCCC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(CC)(CC)N3CCS(=O)(=O)CC3)cc2C2=CCC3(CCCC3)CC2)[nH]1
• InChI: InChI=1S/C30H39N5O3S.C29H38N4O3.C27H35N5O2.C26H37N7O/c1-4-30(5-2,35-16-18-39(37,38)19-17-35)23-8-9-25(33-28(36)27-32-21-26(31-3)34-27)24(20-23)22-10-14-29(15-11-22)12-6-7-13-29;1-28(2)10-8-21(9-11-28)24-18-22(29(3,4)36-17-14-33-12-15-35-16-13-33)6-7-25(24)32-27(34)26-19-23(30-5)20-31-26;1-27(2,34-17-9-16-32-14-7-8-15-32)21-12-13-23(22(18-21)20-10-5-4-6-11-20)30-26(33)25-29-19-24(28-3)31-25;1-6-31-13-15-33(16-14-31)26(3,4)20-7-8-21(22(17-20)32-11-9-19(2)10-12-32)29-25(34)24-28-18-23(27-5)30-24/h8-10,20-21H,4-7,11-19H2,1-2H3,(H,32,34)(H,33,36);6-8,18-20,31H,9-17H2,1-4H3,(H,32,34);10,12-13,18-19H,4-9,11,14-17H2,1-2H3,(H,29,31)(H,30,33);7-8,17-19H,6,9-16H2,1-4H3,(H,28,30)(H,29,34)
• InChIKey: JDKMPJDXLGAMIS-UHFFFAOYSA-N
• XLogP: 22.31
• TPSA: 316.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1965.63
LogP ≤ 5	22.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)-4-[2-(3-pyrrolidin-1-ylpropoxy)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)-4-[2-(3-pyrrolidin-1-ylpropoxy)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 158884264) is N-[2-(cyclohexen-1-yl)-4-[2-(3-pyrrolidin-1-ylpropoxy)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)-4-[2-(3-pyrrolidin-1-ylpropoxy)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)-4-[2-(3-pyrrolidin-1-ylpropoxy)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide is [C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C(C)(C)OCCN3CCOCC3)cc2C2=CCC(C)(C)CC2)c1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)N3CCN(CC)CC3)cc2N2CCC(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)OCCCN3CCCC3)cc2C2=CCCCC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(CC)(CC)N3CCS(=O)(=O)CC3)cc2C2=CCC3(CCCC3)CC2)[nH]1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)-4-[2-(3-pyrrolidin-1-ylpropoxy)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The InChIKey is JDKMPJDXLGAMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3S.C29H38N4O3.C27H35N5O2.C26H37N7O/c1-4-30(5-2,35-16-18-39(37,38)19-17-35)23-8-9-25(33-28(36)27-32-21-26(31-3)34-27)24(20-23)22-10-14-29(15-11-22)12-6-7-13-29;1-28(2)10-8-21(9-11-28)24-18-22(29(3,4)36-17-14-33-12-15-35-16-13-33)6-7-25(24)32-27(34)26-19-23(30-5)20-31-26;1-27(2,34-17-9-16-32-14-7-8-15-32)21-12-13-23(22(18-21)20-10-5-4-6-11-20)30-26(33)25-29-19-24(28-3)31-25;1-6-31-13-15-33(16-14-31)26(3,4)20-7-8-21(22(17-20)32-11-9-19(2)10-12-32)29-25(34)24-28-18-23(27-5)30-24/h8-10,20-21H,4-7,11-19H2,1-2H3,(H,32,34)(H,33,36);6-8,18-20,31H,9-17H2,1-4H3,(H,32,34);10,12-13,18-19H,4-9,11,14-17H2,1-2H3,(H,29,31)(H,30,33);7-8,17-19H,6,9-16H2,1-4H3,(H,28,30)(H,29,34).

What are the key properties of N-[2-(cyclohexen-1-yl)-4-[2-(3-pyrrolidin-1-ylpropoxy)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

N-[2-(cyclohexen-1-yl)-4-[2-(3-pyrrolidin-1-ylpropoxy)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 1965.63 g/mol, XLogP of 22.31, 30 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)-4-[2-(3-pyrrolidin-1-ylpropoxy)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 158884264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).