[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate

C16H27N3O5S2 — CID 135323560

IUPAC[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cnc(CN2CCC(NC(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C16H27N3O5S2/c1-5-26(21,22)24-14-10-17-13(25-14)11-19-8-6-12(7-9-19)18-15(20)23-16(2,3)4/h10,12H,5-9,11H2,1-4H3,(H,18,20)
InChIKeyLHSCZOLYZBLMJE-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.36
Rot. Bonds6

About [2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate

[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate (PubChem CID 135323560) has the molecular formula C16H27N3O5S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is [2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate.

Molecular Properties

Compound Name[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate
PubChem CID135323560
Molecular FormulaC16H27N3O5S2
Molecular Weight405.54 g/mol
Exact Mass405.14
IUPAC Name[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cnc(CN2CCC(NC(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C16H27N3O5S2/c1-5-26(21,22)24-14-10-17-13(25-14)11-19-8-6-12(7-9-19)18-15(20)23-16(2,3)4/h10,12H,5-9,11H2,1-4H3,(H,18,20)
InChIKeyLHSCZOLYZBLMJE-UHFFFAOYSA-N
XLogP2.36
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate with MolForge

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Related Compounds

tert-butyl N-[1-[(5-fluorothiophen-2-yl)methyl]piperidin-4-yl]carbamate
CID 50896527
tert-butyl N-[4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]cyclohexyl]carbamate
CID 103741068
tert-butyl N-[1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]carbamate
CID 177057152
tert-butyl N-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]carbamate
CID 60512817
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
tert-butyl N-[1-[(2-bromo-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 71632186
tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate
CID 55842814
tert-butyl N-[1-(2-ethylsulfanylethyl)piperidin-4-yl]carbamate
CID 69118169
tert-butyl N-[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 166226334
tert-butyl N-[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736744
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate?
The IUPAC name of [2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate (CID 135323560) is [2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate.
What is the SMILES notation for [2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate?
The canonical SMILES for [2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate is CCS(=O)(=O)Oc1cnc(CN2CCC(NC(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of [2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate?
The InChIKey is LHSCZOLYZBLMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O5S2/c1-5-26(21,22)24-14-10-17-13(25-14)11-19-8-6-12(7-9-19)18-15(20)23-16(2,3)4/h10,12H,5-9,11H2,1-4H3,(H,18,20).
What are the key properties of [2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate?
[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate has a molecular weight of 405.54 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-1,3-thiazol-5-yl] ethanesulfonate is sourced from PubChem (CID 135323560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).