2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid

C37H36N4O2S — CID 130366458

IUPAC2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc3c(s2)CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC3)CC1Cc1ccccc1
InChIInChI=1S/C37H36N4O2S/c42-36(43)41-24-23-39(26-32(41)25-28-13-5-1-6-14-28)35-38-33-21-22-40(27-34(33)44-35)37(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,32H,21-27H2,(H,42,43)
InChIKeyXNRTWQFRCCFGDC-UHFFFAOYSA-N
MW600.79 g/mol
LogP6.90
Rot. Bonds7

About 2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid

2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid (PubChem CID 130366458) has the molecular formula C37H36N4O2S and a molecular weight of 600.79 g/mol. Its IUPAC name is 2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid
PubChem CID130366458
Molecular FormulaC37H36N4O2S
Molecular Weight600.79 g/mol
Exact Mass600.26
IUPAC Name2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc3c(s2)CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC3)CC1Cc1ccccc1
InChIInChI=1S/C37H36N4O2S/c42-36(43)41-24-23-39(26-32(41)25-28-13-5-1-6-14-28)35-38-33-21-22-40(27-34(33)44-35)37(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,32H,21-27H2,(H,42,43)
InChIKeyXNRTWQFRCCFGDC-UHFFFAOYSA-N
XLogP6.90
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid
CID 67079570
(2S)-2-benzylpiperazine-1-carboxylic acid
CID 141413078
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-phenylethanone
CID 170947171
2-[(3S)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073043
(2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid
CID 90977597
tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate
CID 24947264
1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidin-2-one
CID 17488987
2-benzyl-4-methylpiperidine-1-carboxylic acid
CID 175595990
1-(2-benzyl-4-methylpiperazin-1-yl)ethanone
CID 59474156
(2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid
CID 68665483

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid?
The IUPAC name of 2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid (CID 130366458) is 2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2nc3c(s2)CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC3)CC1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid?
The InChIKey is XNRTWQFRCCFGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O2S/c42-36(43)41-24-23-39(26-32(41)25-28-13-5-1-6-14-28)35-38-33-21-22-40(27-34(33)44-35)37(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,32H,21-27H2,(H,42,43).
What are the key properties of 2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid?
2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid has a molecular weight of 600.79 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 130366458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).