tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate

C25H31N3O3S — CID 59989100

IUPACtert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H31N3O3S/c1-25(2,3)31-23(29)26-19-13-16-28(17-14-19)15-12-18-8-10-20(11-9-18)30-24-27-21-6-4-5-7-22(21)32-24/h4-11,19H,12-17H2,1-3H3,(H,26,29)
InChIKeyRLKZWNLELPUMTF-UHFFFAOYSA-N
MW453.61 g/mol
LogP5.62
Rot. Bonds6

About tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate (PubChem CID 59989100) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
PubChem CID59989100
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Nametert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H31N3O3S/c1-25(2,3)31-23(29)26-19-13-16-28(17-14-19)15-12-18-8-10-20(11-9-18)30-24-27-21-6-4-5-7-22(21)32-24/h4-11,19H,12-17H2,1-3H3,(H,26,29)
InChIKeyRLKZWNLELPUMTF-UHFFFAOYSA-N
XLogP5.62
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 59989101
3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 59989169
[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 151591767
2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 11451021
tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337
2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
CID 91111020
N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]benzamide
CID 11248476
1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
CID 11190909
1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea
CID 59989113
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
tert-butyl (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67206277

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate (CID 59989100) is tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate?
The InChIKey is RLKZWNLELPUMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-25(2,3)31-23(29)26-19-13-16-28(17-14-19)15-12-18-8-10-20(11-9-18)30-24-27-21-6-4-5-7-22(21)32-24/h4-11,19H,12-17H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate has a molecular weight of 453.61 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 59989100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).