N-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C90H116N14O11S2 — CID 90794873

IUPACN-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCCN(C)c1ccc(NC(C)=O)cc1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1-n1ccnc1.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C41H51N7O5S.C38H49N5O5S.C11H16N2O/c1-8-9-10-11-12-13-20-51-33-17-14-26(2)23-34(33)53-54(50)46-32-24-31(16-15-28(32)4)38-44-39-35(41(49)52-37-29(5)21-27(3)22-30(37)6)36(42-7)40(48(39)45-38)47-19-18-43-25-47;1-8-9-10-11-12-13-18-46-32-17-14-24(2)21-33(32)48-49(45)42-30-22-29(16-15-26(30)4)36-40-37-34(31(39-7)23-43(37)41-36)38(44)47-35-27(5)19-25(3)20-28(35)6;1-4-13(3)11-7-5-10(6-8-11)12-9(2)14/h14-19,23-25,27,29-30,37,46H,8-13,20-22H2,1-6H3,(H,44,45);14-17,21-23,25,27-28,35,42H,8-13,18-20H2,1-6H3,(H,40,41);5-8H,4H2,1-3H3,(H,12,14)
InChIKeyRWKNLQKRWUCBED-UHFFFAOYSA-N
MW1634.14 g/mol
LogP21.35
Rot. Bonds34

About N-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

N-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 90794873) has the molecular formula C90H116N14O11S2 and a molecular weight of 1634.14 g/mol. Its IUPAC name is N-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound NameN-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID90794873
Molecular FormulaC90H116N14O11S2
Molecular Weight1634.14 g/mol
Exact Mass1632.84
IUPAC NameN-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCCN(C)c1ccc(NC(C)=O)cc1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1-n1ccnc1.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C41H51N7O5S.C38H49N5O5S.C11H16N2O/c1-8-9-10-11-12-13-20-51-33-17-14-26(2)23-34(33)53-54(50)46-32-24-31(16-15-28(32)4)38-44-39-35(41(49)52-37-29(5)21-27(3)22-30(37)6)36(42-7)40(48(39)45-38)47-19-18-43-25-47;1-8-9-10-11-12-13-18-46-32-17-14-24(2)21-33(32)48-49(45)42-30-22-29(16-15-26(30)4)36-40-37-34(31(39-7)23-43(37)41-36)38(44)47-35-27(5)19-25(3)20-28(35)6;1-4-13(3)11-7-5-10(6-8-11)12-9(2)14/h14-19,23-25,27,29-30,37,46H,8-13,20-22H2,1-6H3,(H,44,45);14-17,21-23,25,27-28,35,42H,8-13,18-20H2,1-6H3,(H,40,41);5-8H,4H2,1-3H3,(H,12,14)
InChIKeyRWKNLQKRWUCBED-UHFFFAOYSA-N
XLogP21.35
TPSA272.78 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001634.14
LogP ≤ 521.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of N-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 90794873) is N-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for N-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for N-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is CCN(C)c1ccc(NC(C)=O)cc1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1-n1ccnc1.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of N-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is RWKNLQKRWUCBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N7O5S.C38H49N5O5S.C11H16N2O/c1-8-9-10-11-12-13-20-51-33-17-14-26(2)23-34(33)53-54(50)46-32-24-31(16-15-28(32)4)38-44-39-35(41(49)52-37-29(5)21-27(3)22-30(37)6)36(42-7)40(48(39)45-38)47-19-18-43-25-47;1-8-9-10-11-12-13-18-46-32-17-14-24(2)21-33(32)48-49(45)42-30-22-29(16-15-26(30)4)36-40-37-34(31(39-7)23-43(37)41-36)38(44)47-35-27(5)19-25(3)20-28(35)6;1-4-13(3)11-7-5-10(6-8-11)12-9(2)14/h14-19,23-25,27,29-30,37,46H,8-13,20-22H2,1-6H3,(H,44,45);14-17,21-23,25,27-28,35,42H,8-13,18-20H2,1-6H3,(H,40,41);5-8H,4H2,1-3H3,(H,12,14).
What are the key properties of N-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
N-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 1634.14 g/mol, XLogP of 21.35, 34 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[ethyl(methyl)amino]phenyl]acetamide;(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 90794873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).