tert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole

C40H45N7O4S2 — CID 158034957

IUPACtert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)C(COc2cccnc2)C1.c1cncc(OCC2CCCCN2c2nc3ccccc3s2)c1
InChIInChI=1S/C22H26N4O3S.C18H19N3OS/c1-22(2,3)29-21(27)25-11-12-26(20-24-18-8-4-5-9-19(18)30-20)16(14-25)15-28-17-7-6-10-23-13-17;1-2-9-17-16(8-1)20-18(23-17)21-11-4-3-6-14(21)13-22-15-7-5-10-19-12-15/h4-10,13,16H,11-12,14-15H2,1-3H3;1-2,5,7-10,12,14H,3-4,6,11,13H2
InChIKeyFHQDDUSCQMJJOT-UHFFFAOYSA-N
MW751.98 g/mol
LogP8.33
Rot. Bonds8

About tert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole

tert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole (PubChem CID 158034957) has the molecular formula C40H45N7O4S2 and a molecular weight of 751.98 g/mol. Its IUPAC name is tert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Nametert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole
PubChem CID158034957
Molecular FormulaC40H45N7O4S2
Molecular Weight751.98 g/mol
Exact Mass751.30
IUPAC Nametert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)C(COc2cccnc2)C1.c1cncc(OCC2CCCCN2c2nc3ccccc3s2)c1
InChIInChI=1S/C22H26N4O3S.C18H19N3OS/c1-22(2,3)29-21(27)25-11-12-26(20-24-18-8-4-5-9-19(18)30-20)16(14-25)15-28-17-7-6-10-23-13-17;1-2-9-17-16(8-1)20-18(23-17)21-11-4-3-6-14(21)13-22-15-7-5-10-19-12-15/h4-10,13,16H,11-12,14-15H2,1-3H3;1-2,5,7-10,12,14H,3-4,6,11,13H2
InChIKeyFHQDDUSCQMJJOT-UHFFFAOYSA-N
XLogP8.33
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.98
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-(2-((Pyridin-3-yloxy)methyl)piperazin-1-yl)benzo[d]thiazole
CID 59671531
6-Methoxy-2-(2-((pyridin-3-yloxy)methyl)piperazin-1-yl)benzo[d]thiazole hydrochloride
CID 66797146
6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 66797847
6-methoxy-2-[(2S)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 66797200
1-[4-[2-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone
CID 59326780
N-(4-(3-(4-methoxypiperidin-1-yl)pyridin-2-yloxy)phenyl)benzo[d]thiazol-2-amine
CID 59326791
5-(1,3-benzothiazol-2-yl)-2-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134612222
tert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59351362
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 59671543
Tert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
CID 59671547
6-Methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
CID 66796420
6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
CID 66796421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of tert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole (CID 158034957) is tert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for tert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for tert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole is CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)C(COc2cccnc2)C1.c1cncc(OCC2CCCCN2c2nc3ccccc3s2)c1.
What is the InChIKey of tert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is FHQDDUSCQMJJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S.C18H19N3OS/c1-22(2,3)29-21(27)25-11-12-26(20-24-18-8-4-5-9-19(18)30-20)16(14-25)15-28-17-7-6-10-23-13-17;1-2-9-17-16(8-1)20-18(23-17)21-11-4-3-6-14(21)13-22-15-7-5-10-19-12-15/h4-10,13,16H,11-12,14-15H2,1-3H3;1-2,5,7-10,12,14H,3-4,6,11,13H2.
What are the key properties of tert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole?
tert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 751.98 g/mol, XLogP of 8.33, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 158034957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).