tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate

C15H24ClN3O2S — CID 97174485

IUPACtert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(Cc2cnc(Cl)s2)C1
InChIInChI=1S/C15H24ClN3O2S/c1-15(2,3)21-14(20)18-7-11-5-4-6-19(9-11)10-12-8-17-13(16)22-12/h8,11H,4-7,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyFHZUADKIBUHEOG-NSHDSACASA-N
MW345.90 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate (PubChem CID 97174485) has the molecular formula C15H24ClN3O2S and a molecular weight of 345.90 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate
PubChem CID97174485
Molecular FormulaC15H24ClN3O2S
Molecular Weight345.90 g/mol
Exact Mass345.13
IUPAC Nametert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(Cc2cnc(Cl)s2)C1
InChIInChI=1S/C15H24ClN3O2S/c1-15(2,3)21-14(20)18-7-11-5-4-6-19(9-11)10-12-8-17-13(16)22-12/h8,11H,4-7,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyFHZUADKIBUHEOG-NSHDSACASA-N
XLogP3.53
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 96548073
tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 95044081
tert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate
CID 97174489
tert-butyl N-[[(3R)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 97174474
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288
tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate
CID 60587914
tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 97174709
tert-butyl N-[[(3R)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 97174350
(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-amine
CID 86318021
ethyl (3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 81339167
tert-butyl N-[[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]methyl]carbamate
CID 97174464

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate (CID 97174485) is tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCN(Cc2cnc(Cl)s2)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is FHZUADKIBUHEOG-NSHDSACASA-N. The full InChI is InChI=1S/C15H24ClN3O2S/c1-15(2,3)21-14(20)18-7-11-5-4-6-19(9-11)10-12-8-17-13(16)22-12/h8,11H,4-7,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 345.90 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 97174485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).