tert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate

C26H28BrN5O4S — CID 140812170

IUPACtert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1ccc(Br)cc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)sc3nccc1c23
InChIInChI=1S/C26H28BrN5O4S/c1-14-7-8-15(27)12-18(14)32-17-9-10-28-23-19(17)20(30-24(32)34)21(37-23)22(33)29-16-6-5-11-31(13-16)25(35)36-26(2,3)4/h7-10,12,16H,5-6,11,13H2,1-4H3,(H,29,33)(H,30,34)/t16-/m1/s1
InChIKeyJORCGFTUZHNZEA-MRXNPFEDSA-N
MW586.51 g/mol
LogP6.18
Rot. Bonds3

About tert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 140812170) has the molecular formula C26H28BrN5O4S and a molecular weight of 586.51 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID140812170
Molecular FormulaC26H28BrN5O4S
Molecular Weight586.51 g/mol
Exact Mass585.10
IUPAC Nametert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1ccc(Br)cc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)sc3nccc1c23
InChIInChI=1S/C26H28BrN5O4S/c1-14-7-8-15(27)12-18(14)32-17-9-10-28-23-19(17)20(30-24(32)34)21(37-23)22(33)29-16-6-5-11-31(13-16)25(35)36-26(2,3)4/h7-10,12,16H,5-6,11,13H2,1-4H3,(H,29,33)(H,30,34)/t16-/m1/s1
InChIKeyJORCGFTUZHNZEA-MRXNPFEDSA-N
XLogP6.18
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.51
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
CID 130475352
tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
CID 130475392
tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
CID 130475584
tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carbonyl]azetidine-1-carboxylate
CID 130475492
7-(2-methyl-4-propan-2-ylphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223053
tert-butyl 4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
CID 129223226
7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220186
7-(4-cyclopentyloxy-2-methylphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223271
7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130474786
tert-butyl (3R,5R)-3-methoxy-5-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
CID 140812228
7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 131972913
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-ynoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219906

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate (CID 140812170) is tert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate is Cc1ccc(Br)cc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)sc3nccc1c23.
What is the InChIKey of tert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is JORCGFTUZHNZEA-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H28BrN5O4S/c1-14-7-8-15(27)12-18(14)32-17-9-10-28-23-19(17)20(30-24(32)34)21(37-23)22(33)29-16-6-5-11-31(13-16)25(35)36-26(2,3)4/h7-10,12,16H,5-6,11,13H2,1-4H3,(H,29,33)(H,30,34)/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 586.51 g/mol, XLogP of 6.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140812170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).