tert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate

C28H39N3O4S — CID 167817491

IUPACtert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCc2cc(-c3nc(C4CCN(C(=O)OC(C)(C)C)CC4)cs3)ccc2C1
InChIInChI=1S/C28H39N3O4S/c1-27(2,3)34-25(32)29-22-10-9-19-15-21(8-7-20(19)16-22)24-30-23(17-36-24)18-11-13-31(14-12-18)26(33)35-28(4,5)6/h7-8,15,17-18,22H,9-14,16H2,1-6H3,(H,29,32)
InChIKeyZMUSUKZNKXMBJC-UHFFFAOYSA-N
MW513.70 g/mol
LogP6.31
Rot. Bonds3

About tert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate (PubChem CID 167817491) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
PubChem CID167817491
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Nametert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCc2cc(-c3nc(C4CCN(C(=O)OC(C)(C)C)CC4)cs3)ccc2C1
InChIInChI=1S/C28H39N3O4S/c1-27(2,3)34-25(32)29-22-10-9-19-15-21(8-7-20(19)16-22)24-30-23(17-36-24)18-11-13-31(14-12-18)26(33)35-28(4,5)6/h7-8,15,17-18,22H,9-14,16H2,1-6H3,(H,29,32)
InChIKeyZMUSUKZNKXMBJC-UHFFFAOYSA-N
XLogP6.31
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-methyl-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167905968
tert-butyl 4-(2-quinolin-4-yl-1,3-thiazol-4-yl)piperidine-1-carboxylate
CID 167762752
tert-butyl 4-[2-(5-chloro-2-methyltriazol-4-yl)-1,3-thiazol-4-yl]piperidine-1-carboxylate
CID 167815193
tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 129371230
tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate
CID 55971768
tert-butyl 4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025957
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 22182075
tert-butyl N-[6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 59486441
tert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate
CID 67359398
tert-butyl N-(7-bromo-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 66679493
2-[[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 22182086

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate (CID 167817491) is tert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)NC1CCc2cc(-c3nc(C4CCN(C(=O)OC(C)(C)C)CC4)cs3)ccc2C1.
What is the InChIKey of tert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The InChIKey is ZMUSUKZNKXMBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-27(2,3)34-25(32)29-22-10-9-19-15-21(8-7-20(19)16-22)24-30-23(17-36-24)18-11-13-31(14-12-18)26(33)35-28(4,5)6/h7-8,15,17-18,22H,9-14,16H2,1-6H3,(H,29,32).
What are the key properties of tert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate has a molecular weight of 513.70 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167817491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).