tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H31N3O2S — CID 169114844

IUPACtert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CCC(c2ccc3sc(C4=CCN(C(=O)OC(C)(C)C)CC4)nc3c2)NC1
InChIInChI=1S/C23H31N3O2S/c1-15-5-7-18(24-14-15)17-6-8-20-19(13-17)25-21(29-20)16-9-11-26(12-10-16)22(27)28-23(2,3)4/h6,8-9,13,15,18,24H,5,7,10-12,14H2,1-4H3
InChIKeyHZKUULVONNYFND-UHFFFAOYSA-N
MW413.59 g/mol
LogP5.38
Rot. Bonds2

About tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 169114844) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID169114844
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Nametert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CCC(c2ccc3sc(C4=CCN(C(=O)OC(C)(C)C)CC4)nc3c2)NC1
InChIInChI=1S/C23H31N3O2S/c1-15-5-7-18(24-14-15)17-6-8-20-19(13-17)25-21(29-20)16-9-11-26(12-10-16)22(27)28-23(2,3)4/h6,8-9,13,15,18,24H,5,7,10-12,14H2,1-4H3
InChIKeyHZKUULVONNYFND-UHFFFAOYSA-N
XLogP5.38
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164751103
tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide
CID 169112938
tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139916466
5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine
CID 164750164
tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141422344
2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
CID 164753062
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 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176913239
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(2,5-dimethyl-2,3-dihydro-1,3-benzoxazol-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135211688
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-oxazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 45141050

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 169114844) is tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC1CCC(c2ccc3sc(C4=CCN(C(=O)OC(C)(C)C)CC4)nc3c2)NC1.
What is the InChIKey of tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HZKUULVONNYFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-15-5-7-18(24-14-15)17-6-8-20-19(13-17)25-21(29-20)16-9-11-26(12-10-16)22(27)28-23(2,3)4/h6,8-9,13,15,18,24H,5,7,10-12,14H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 413.59 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 169114844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).