tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate

C29H41N3O4S — CID 130367120

IUPACtert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc23)CC1
InChIInChI=1S/C29H41N3O4S/c1-28(2,3)35-26(33)31-15-13-21(14-16-31)37-25-12-11-24(22-9-7-8-10-23(22)25)30-17-19-32(20-18-30)27(34)36-29(4,5)6/h7-12,21H,13-20H2,1-6H3
InChIKeyIVIRYGNPJKCOGB-UHFFFAOYSA-N
MW527.73 g/mol
LogP6.39
Rot. Bonds3

About tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate (PubChem CID 130367120) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate
PubChem CID130367120
Molecular FormulaC29H41N3O4S
Molecular Weight527.73 g/mol
Exact Mass527.28
IUPAC Nametert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc23)CC1
InChIInChI=1S/C29H41N3O4S/c1-28(2,3)35-26(33)31-15-13-21(14-16-31)37-25-12-11-24(22-9-7-8-10-23(22)25)30-17-19-32(20-18-30)27(34)36-29(4,5)6/h7-12,21H,13-20H2,1-6H3
InChIKeyIVIRYGNPJKCOGB-UHFFFAOYSA-N
XLogP6.39
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate
CID 130367060
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CID 130377936
tert-butyl 4-quinolin-4-ylsulfanylpiperidine-1-carboxylate
CID 141375199
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
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tert-butyl 4-(4-piperazin-1-ylnaphthalen-1-yl)oxypiperidine-1-carboxylate
CID 130377878
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CID 11823846
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CID 9034002
tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
CID 156543555
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53238819
tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate
CID 71303203

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate (CID 130367120) is tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate?
The InChIKey is IVIRYGNPJKCOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-28(2,3)35-26(33)31-15-13-21(14-16-31)37-25-12-11-24(22-9-7-8-10-23(22)25)30-17-19-32(20-18-30)27(34)36-29(4,5)6/h7-12,21H,13-20H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate has a molecular weight of 527.73 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 130367120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).