N-[4-(3-cyanophenyl)-5-(7-methyl-3-tritylbenzotriazol-5-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide

C42H33N7O2S — CID 169106620

IUPACN-[4-(3-cyanophenyl)-5-(7-methyl-3-tritylbenzotriazol-5-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CC4(COC4)C3)nc2-c2cccc(C#N)c2)cc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H33N7O2S/c1-28-20-31(38-37(30-13-11-12-29(21-30)23-43)44-39(52-38)45-40(50)48-24-41(25-48)26-51-27-41)22-35-36(28)46-47-49(35)42(32-14-5-2-6-15-32,33-16-7-3-8-17-33)34-18-9-4-10-19-34/h2-22H,24-27H2,1H3,(H,44,45,50)
InChIKeyCPEDBKOGNQIPAI-UHFFFAOYSA-N
MW699.84 g/mol
LogP8.11
Rot. Bonds7

About N-[4-(3-cyanophenyl)-5-(7-methyl-3-tritylbenzotriazol-5-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide

N-[4-(3-cyanophenyl)-5-(7-methyl-3-tritylbenzotriazol-5-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 169106620) has the molecular formula C42H33N7O2S and a molecular weight of 699.84 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-5-(7-methyl-3-tritylbenzotriazol-5-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)-5-(7-methyl-3-tritylbenzotriazol-5-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
PubChem CID169106620
Molecular FormulaC42H33N7O2S
Molecular Weight699.84 g/mol
Exact Mass699.24
IUPAC NameN-[4-(3-cyanophenyl)-5-(7-methyl-3-tritylbenzotriazol-5-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CC4(COC4)C3)nc2-c2cccc(C#N)c2)cc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H33N7O2S/c1-28-20-31(38-37(30-13-11-12-29(21-30)23-43)44-39(52-38)45-40(50)48-24-41(25-48)26-51-27-41)22-35-36(28)46-47-49(35)42(32-14-5-2-6-15-32,33-16-7-3-8-17-33)34-18-9-4-10-19-34/h2-22H,24-27H2,1H3,(H,44,45,50)
InChIKeyCPEDBKOGNQIPAI-UHFFFAOYSA-N
XLogP8.11
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.84
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-cyanophenyl)-5-(4-methylquinolin-6-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
CID 169106625
N-[4-(3-cyanophenyl)-5-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
CID 162688105
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 162688148
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 162688237
(3aS,6aR)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxamide
CID 162688125
N-[4-(3-cyanophenyl)-5-(8-methylimidazo[1,2-a]pyridin-6-yl)-1,3-thiazol-2-yl]morpholine-4-carboxamide
CID 170129039
N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide
CID 166959522
4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide
CID 162688386
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 169060197
(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide
CID 166959531
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-sulfamoylpiperazine-1-carboxamide
CID 162688189
(3R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperazine-1-carboxamide
CID 162688260

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-5-(7-methyl-3-tritylbenzotriazol-5-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-[4-(3-cyanophenyl)-5-(7-methyl-3-tritylbenzotriazol-5-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide (CID 169106620) is N-[4-(3-cyanophenyl)-5-(7-methyl-3-tritylbenzotriazol-5-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)-5-(7-methyl-3-tritylbenzotriazol-5-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-[4-(3-cyanophenyl)-5-(7-methyl-3-tritylbenzotriazol-5-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide is Cc1cc(-c2sc(NC(=O)N3CC4(COC4)C3)nc2-c2cccc(C#N)c2)cc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[4-(3-cyanophenyl)-5-(7-methyl-3-tritylbenzotriazol-5-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
The InChIKey is CPEDBKOGNQIPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N7O2S/c1-28-20-31(38-37(30-13-11-12-29(21-30)23-43)44-39(52-38)45-40(50)48-24-41(25-48)26-51-27-41)22-35-36(28)46-47-49(35)42(32-14-5-2-6-15-32,33-16-7-3-8-17-33)34-18-9-4-10-19-34/h2-22H,24-27H2,1H3,(H,44,45,50).
What are the key properties of N-[4-(3-cyanophenyl)-5-(7-methyl-3-tritylbenzotriazol-5-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
N-[4-(3-cyanophenyl)-5-(7-methyl-3-tritylbenzotriazol-5-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 699.84 g/mol, XLogP of 8.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)-5-(7-methyl-3-tritylbenzotriazol-5-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 169106620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).