tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate

C36H47BrN4O4S2 — CID 165033779

IUPACtert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate
SMILESCC1CCC(c2ccc3sc(Br)nc3c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc3scnc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23BrN2O2S.C18H24N2O2S/c1-11-5-7-14(21(10-11)17(22)23-18(2,3)4)12-6-8-15-13(9-12)20-16(19)24-15;1-12-5-7-15(20(10-12)17(21)22-18(2,3)4)13-6-8-16-14(9-13)19-11-23-16/h6,8-9,11,14H,5,7,10H2,1-4H3;6,8-9,11-12,15H,5,7,10H2,1-4H3
InChIKeyNBKOLIBOHHTKLO-UHFFFAOYSA-N
MW743.83 g/mol
LogP10.77
Rot. Bonds2

About tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate

tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate (PubChem CID 165033779) has the molecular formula C36H47BrN4O4S2 and a molecular weight of 743.83 g/mol. Its IUPAC name is tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate
PubChem CID165033779
Molecular FormulaC36H47BrN4O4S2
Molecular Weight743.83 g/mol
Exact Mass742.22
IUPAC Nametert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate
SMILESCC1CCC(c2ccc3sc(Br)nc3c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc3scnc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23BrN2O2S.C18H24N2O2S/c1-11-5-7-14(21(10-11)17(22)23-18(2,3)4)12-6-8-15-13(9-12)20-16(19)24-15;1-12-5-7-15(20(10-12)17(21)22-18(2,3)4)13-6-8-16-14(9-13)19-11-23-16/h6,8-9,11,14H,5,7,10H2,1-4H3;6,8-9,11-12,15H,5,7,10H2,1-4H3
InChIKeyNBKOLIBOHHTKLO-UHFFFAOYSA-N
XLogP10.77
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.83
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 164752232
benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate
CID 169112142
tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate
CID 164750810
tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 165019591
tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate
CID 175471046
2-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 175707966
tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
CID 175470996
tert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate
CID 164751225
tert-butyl (2S,5R)-5-methyl-2-(1H-pyrazol-4-yl)piperidine-1-carboxylate
CID 164752520
tert-butyl 6-(1,3-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753620
tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate
CID 165080207
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate (CID 165033779) is tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate is CC1CCC(c2ccc3sc(Br)nc3c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc3scnc3c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate?
The InChIKey is NBKOLIBOHHTKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O2S.C18H24N2O2S/c1-11-5-7-14(21(10-11)17(22)23-18(2,3)4)12-6-8-15-13(9-12)20-16(19)24-15;1-12-5-7-15(20(10-12)17(21)22-18(2,3)4)13-6-8-16-14(9-13)19-11-23-16/h6,8-9,11,14H,5,7,10H2,1-4H3;6,8-9,11-12,15H,5,7,10H2,1-4H3.
What are the key properties of tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate?
tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate has a molecular weight of 743.83 g/mol, XLogP of 10.77, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 165033779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).