N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate

C80H102N10O6S2 — CID 90920102

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate
SMILESC#Cc1cnc(C(=O)Nc2ccc(C(C)(C)NCCOC)cc2C2=CCC(C)(C)CC2)[nH]1.CC(=O)SC(C)(C)c1ccc(NC(=O)c2ncc(C)[nH]2)c(C2=CCC(C)(C)CC2)c1.COc1ccc(CSC(C)(C)c2ccc(NC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)cc1
InChIInChI=1S/C30H37N3O2S.C26H34N4O2.C24H31N3O2S/c1-20-18-31-27(32-20)28(34)33-26-12-9-23(17-25(26)22-13-15-29(2,3)16-14-22)30(4,5)36-19-21-7-10-24(35-6)11-8-21;1-7-20-17-27-23(29-20)24(31)30-22-9-8-19(26(4,5)28-14-15-32-6)16-21(22)18-10-12-25(2,3)13-11-18;1-15-14-25-21(26-15)22(29)27-20-8-7-18(24(5,6)30-16(2)28)13-19(20)17-9-11-23(3,4)12-10-17/h7-13,17-18H,14-16,19H2,1-6H3,(H,31,32)(H,33,34);1,8-10,16-17,28H,11-15H2,2-6H3,(H,27,29)(H,30,31);7-9,13-14H,10-12H2,1-6H3,(H,25,26)(H,27,29)
InChIKeyJXPKKBYFVHNGQM-UHFFFAOYSA-N
MW1363.89 g/mol
LogP18.53
Rot. Bonds21

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate (PubChem CID 90920102) has the molecular formula C80H102N10O6S2 and a molecular weight of 1363.89 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate
PubChem CID90920102
Molecular FormulaC80H102N10O6S2
Molecular Weight1363.89 g/mol
Exact Mass1362.74
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate
SMILESC#Cc1cnc(C(=O)Nc2ccc(C(C)(C)NCCOC)cc2C2=CCC(C)(C)CC2)[nH]1.CC(=O)SC(C)(C)c1ccc(NC(=O)c2ncc(C)[nH]2)c(C2=CCC(C)(C)CC2)c1.COc1ccc(CSC(C)(C)c2ccc(NC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)cc1
InChIInChI=1S/C30H37N3O2S.C26H34N4O2.C24H31N3O2S/c1-20-18-31-27(32-20)28(34)33-26-12-9-23(17-25(26)22-13-15-29(2,3)16-14-22)30(4,5)36-19-21-7-10-24(35-6)11-8-21;1-7-20-17-27-23(29-20)24(31)30-22-9-8-19(26(4,5)28-14-15-32-6)16-21(22)18-10-12-25(2,3)13-11-18;1-15-14-25-21(26-15)22(29)27-20-8-7-18(24(5,6)30-16(2)28)13-19(20)17-9-11-23(3,4)12-10-17/h7-13,17-18H,14-16,19H2,1-6H3,(H,31,32)(H,33,34);1,8-10,16-17,28H,11-15H2,2-6H3,(H,27,29)(H,30,31);7-9,13-14H,10-12H2,1-6H3,(H,25,26)(H,27,29)
InChIKeyJXPKKBYFVHNGQM-UHFFFAOYSA-N
XLogP18.53
TPSA220.90 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001363.89
LogP ≤ 518.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate (CID 90920102) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate is C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)NCCOC)cc2C2=CCC(C)(C)CC2)[nH]1.CC(=O)SC(C)(C)c1ccc(NC(=O)c2ncc(C)[nH]2)c(C2=CCC(C)(C)CC2)c1.COc1ccc(CSC(C)(C)c2ccc(NC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)cc1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate?
The InChIKey is JXPKKBYFVHNGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2S.C26H34N4O2.C24H31N3O2S/c1-20-18-31-27(32-20)28(34)33-26-12-9-23(17-25(26)22-13-15-29(2,3)16-14-22)30(4,5)36-19-21-7-10-24(35-6)11-8-21;1-7-20-17-27-23(29-20)24(31)30-22-9-8-19(26(4,5)28-14-15-32-6)16-21(22)18-10-12-25(2,3)13-11-18;1-15-14-25-21(26-15)22(29)27-20-8-7-18(24(5,6)30-16(2)28)13-19(20)17-9-11-23(3,4)12-10-17/h7-13,17-18H,14-16,19H2,1-6H3,(H,31,32)(H,33,34);1,8-10,16-17,28H,11-15H2,2-6H3,(H,27,29)(H,30,31);7-9,13-14H,10-12H2,1-6H3,(H,25,26)(H,27,29).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate has a molecular weight of 1363.89 g/mol, XLogP of 18.53, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate is sourced from PubChem (CID 90920102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).