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

C13H20ClN3O2S — CID 11347679

IUPACtert-butyl N-[1-[[(2-chloro-1,3-thiazol-5-yl)methylamino]methyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNCc2cnc(Cl)s2)CC1
InChIInChI=1S/C13H20ClN3O2S/c1-12(2,3)19-11(18)17-13(4-5-13)8-15-6-9-7-16-10(14)20-9/h7,15H,4-6,8H2,1-3H3,(H,17,18)
InChIKeyXTRQZWZUSAITIW-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.94
Rot. Bonds5

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

tert-butyl N-[1-[[(2-chloro-1,3-thiazol-5-yl)methylamino]methyl]cyclopropyl]carbamate (PubChem CID 11347679) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2-chloro-1,3-thiazol-5-yl)methylamino]methyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2-chloro-1,3-thiazol-5-yl)methylamino]methyl]cyclopropyl]carbamate
PubChem CID11347679
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Nametert-butyl N-[1-[[(2-chloro-1,3-thiazol-5-yl)methylamino]methyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNCc2cnc(Cl)s2)CC1
InChIInChI=1S/C13H20ClN3O2S/c1-12(2,3)19-11(18)17-13(4-5-13)8-15-6-9-7-16-10(14)20-9/h7,15H,4-6,8H2,1-3H3,(H,17,18)
InChIKeyXTRQZWZUSAITIW-UHFFFAOYSA-N
XLogP2.94
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2-chloro-1,3-thiazol-5-yl)methylamino]methyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2-chloro-1,3-thiazol-5-yl)methylamino]methyl]cyclopropyl]carbamate (CID 11347679) is tert-butyl N-[1-[[(2-chloro-1,3-thiazol-5-yl)methylamino]methyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2-chloro-1,3-thiazol-5-yl)methylamino]methyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2-chloro-1,3-thiazol-5-yl)methylamino]methyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(CNCc2cnc(Cl)s2)CC1.
What is the InChIKey of tert-butyl N-[1-[[(2-chloro-1,3-thiazol-5-yl)methylamino]methyl]cyclopropyl]carbamate?
The InChIKey is XTRQZWZUSAITIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c1-12(2,3)19-11(18)17-13(4-5-13)8-15-6-9-7-16-10(14)20-9/h7,15H,4-6,8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[1-[[(2-chloro-1,3-thiazol-5-yl)methylamino]methyl]cyclopropyl]carbamate?
tert-butyl N-[1-[[(2-chloro-1,3-thiazol-5-yl)methylamino]methyl]cyclopropyl]carbamate has a molecular weight of 317.84 g/mol, XLogP of 2.94, 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-[[(2-chloro-1,3-thiazol-5-yl)methylamino]methyl]cyclopropyl]carbamate is sourced from PubChem (CID 11347679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).