tert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate

C14H25N3O2S — CID 107250501

IUPACtert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate
SMILESCCC(CNC(C)c1cscn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O2S/c1-6-11(17-13(18)19-14(3,4)5)7-15-10(2)12-8-20-9-16-12/h8-11,15H,6-7H2,1-5H3,(H,17,18)
InChIKeyRQWUVCTUGNKUEZ-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.10
Rot. Bonds6

About tert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate

tert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate (PubChem CID 107250501) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate
PubChem CID107250501
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Nametert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate
SMILESCCC(CNC(C)c1cscn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O2S/c1-6-11(17-13(18)19-14(3,4)5)7-15-10(2)12-8-20-9-16-12/h8-11,15H,6-7H2,1-5H3,(H,17,18)
InChIKeyRQWUVCTUGNKUEZ-UHFFFAOYSA-N
XLogP3.10
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.10
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-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate (CID 107250501) is tert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate is CCC(CNC(C)c1cscn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate?
The InChIKey is RQWUVCTUGNKUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-6-11(17-13(18)19-14(3,4)5)7-15-10(2)12-8-20-9-16-12/h8-11,15H,6-7H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate?
tert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate has a molecular weight of 299.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate is sourced from PubChem (CID 107250501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).