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

C14H22ClN3O2S — CID 104879622

IUPACtert-butyl N-[1-[[(5-chloro-1,3-thiazol-2-yl)methylamino]methyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNCc2ncc(Cl)s2)CCC1
InChIInChI=1S/C14H22ClN3O2S/c1-13(2,3)20-12(19)18-14(5-4-6-14)9-16-8-11-17-7-10(15)21-11/h7,16H,4-6,8-9H2,1-3H3,(H,18,19)
InChIKeyXQGZPGNNRXDGFF-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.33
Rot. Bonds5

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

tert-butyl N-[1-[[(5-chloro-1,3-thiazol-2-yl)methylamino]methyl]cyclobutyl]carbamate (PubChem CID 104879622) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is tert-butyl N-[1-[[(5-chloro-1,3-thiazol-2-yl)methylamino]methyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(5-chloro-1,3-thiazol-2-yl)methylamino]methyl]cyclobutyl]carbamate
PubChem CID104879622
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Nametert-butyl N-[1-[[(5-chloro-1,3-thiazol-2-yl)methylamino]methyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNCc2ncc(Cl)s2)CCC1
InChIInChI=1S/C14H22ClN3O2S/c1-13(2,3)20-12(19)18-14(5-4-6-14)9-16-8-11-17-7-10(15)21-11/h7,16H,4-6,8-9H2,1-3H3,(H,18,19)
InChIKeyXQGZPGNNRXDGFF-UHFFFAOYSA-N
XLogP3.33
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-[1-[[(2,6-dimethylphenyl)methylamino]methyl]cyclobutyl]carbamate
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tert-butyl N-[1-[[(2-chloro-6-fluorophenyl)methylamino]methyl]cyclobutyl]carbamate
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tert-butyl N-[(3R,4R)-3-[(5-chloro-1,3-thiazol-2-yl)methylamino]oxan-4-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(5-chloro-1,3-thiazol-2-yl)methylamino]methyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(5-chloro-1,3-thiazol-2-yl)methylamino]methyl]cyclobutyl]carbamate (CID 104879622) is tert-butyl N-[1-[[(5-chloro-1,3-thiazol-2-yl)methylamino]methyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(5-chloro-1,3-thiazol-2-yl)methylamino]methyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(5-chloro-1,3-thiazol-2-yl)methylamino]methyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(CNCc2ncc(Cl)s2)CCC1.
What is the InChIKey of tert-butyl N-[1-[[(5-chloro-1,3-thiazol-2-yl)methylamino]methyl]cyclobutyl]carbamate?
The InChIKey is XQGZPGNNRXDGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-13(2,3)20-12(19)18-14(5-4-6-14)9-16-8-11-17-7-10(15)21-11/h7,16H,4-6,8-9H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[1-[[(5-chloro-1,3-thiazol-2-yl)methylamino]methyl]cyclobutyl]carbamate?
tert-butyl N-[1-[[(5-chloro-1,3-thiazol-2-yl)methylamino]methyl]cyclobutyl]carbamate has a molecular weight of 331.87 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(5-chloro-1,3-thiazol-2-yl)methylamino]methyl]cyclobutyl]carbamate is sourced from PubChem (CID 104879622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).