N-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide

C47H64Cl2N10O5S — CID 171071365

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide
SMILESCC1SC2C(C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)NCCCCCOC3CCN(C4CCC(C(=O)N=C5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)NN4)CC3)C3NNC(C)[N+]23[O-])C1C
InChIInChI=1S/C47H64Cl2N10O5S/c1-28-29(2)65-47-43(28)44(31-7-10-33(48)11-8-31)53-40(45-57-54-30(3)59(45,47)62)26-42(60)51-21-5-4-6-24-63-35-19-22-58(23-20-35)41-18-17-39(55-56-41)46(61)52-34-12-15-36(16-13-34)64-37-14-9-32(27-50)38(49)25-37/h7-11,14,25,28-30,35-36,39-41,43,45,47,54-57H,4-6,12-13,15-24,26H2,1-3H3,(H,51,60)/b52-34-/t28?,29?,30?,36?,39?,40-,41?,43?,45?,47?,59?/m0/s1
InChIKeyCNLUELIHHGTWLN-YTGTXGINSA-N
MW952.07 g/mol
LogP6.57
Rot. Bonds14

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide (PubChem CID 171071365) has the molecular formula C47H64Cl2N10O5S and a molecular weight of 952.07 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide
PubChem CID171071365
Molecular FormulaC47H64Cl2N10O5S
Molecular Weight952.07 g/mol
Exact Mass950.42
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide
SMILESCC1SC2C(C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)NCCCCCOC3CCN(C4CCC(C(=O)N=C5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)NN4)CC3)C3NNC(C)[N+]23[O-])C1C
InChIInChI=1S/C47H64Cl2N10O5S/c1-28-29(2)65-47-43(28)44(31-7-10-33(48)11-8-31)53-40(45-57-54-30(3)59(45,47)62)26-42(60)51-21-5-4-6-24-63-35-19-22-58(23-20-35)41-18-17-39(55-56-41)46(61)52-34-12-15-36(16-13-34)64-37-14-9-32(27-50)38(49)25-37/h7-11,14,25,28-30,35-36,39-41,43,45,47,54-57H,4-6,12-13,15-24,26H2,1-3H3,(H,51,60)/b52-34-/t28?,29?,30?,36?,39?,40-,41?,43?,45?,47?,59?/m0/s1
InChIKeyCNLUELIHHGTWLN-YTGTXGINSA-N
XLogP6.57
TPSA187.56 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.07
LogP ≤ 56.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide (CID 171071365) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide is CC1SC2C(C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)NCCCCCOC3CCN(C4CCC(C(=O)N=C5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)NN4)CC3)C3NNC(C)[N+]23[O-])C1C.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide?
The InChIKey is CNLUELIHHGTWLN-YTGTXGINSA-N. The full InChI is InChI=1S/C47H64Cl2N10O5S/c1-28-29(2)65-47-43(28)44(31-7-10-33(48)11-8-31)53-40(45-57-54-30(3)59(45,47)62)26-42(60)51-21-5-4-6-24-63-35-19-22-58(23-20-35)41-18-17-39(55-56-41)46(61)52-34-12-15-36(16-13-34)64-37-14-9-32(27-50)38(49)25-37/h7-11,14,25,28-30,35-36,39-41,43,45,47,54-57H,4-6,12-13,15-24,26H2,1-3H3,(H,51,60)/b52-34-/t28?,29?,30?,36?,39?,40-,41?,43?,45?,47?,59?/m0/s1.
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide?
N-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide has a molecular weight of 952.07 g/mol, XLogP of 6.57, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexylidene]-6-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1-oxido-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]tridec-7-en-9-yl]acetyl]amino]pentoxy]piperidin-1-yl]diazinane-3-carboxamide is sourced from PubChem (CID 171071365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).