2,2,2-trifluoroethyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]carbamate

C11H14F3N3O3S — CID 86840084

IUPAC2,2,2-trifluoroethyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]carbamate
SMILESCc1ncc(CNC(=O)CCNC(=O)OCC(F)(F)F)s1
InChIInChI=1S/C11H14F3N3O3S/c1-7-16-4-8(21-7)5-17-9(18)2-3-15-10(19)20-6-11(12,13)14/h4H,2-3,5-6H2,1H3,(H,15,19)(H,17,18)
InChIKeyMYKBYFZLYJMLRQ-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.75
Rot. Bonds6

About 2,2,2-trifluoroethyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]carbamate

2,2,2-trifluoroethyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]carbamate (PubChem CID 86840084) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]carbamate
PubChem CID86840084
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Name2,2,2-trifluoroethyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]carbamate
SMILESCc1ncc(CNC(=O)CCNC(=O)OCC(F)(F)F)s1
InChIInChI=1S/C11H14F3N3O3S/c1-7-16-4-8(21-7)5-17-9(18)2-3-15-10(19)20-6-11(12,13)14/h4H,2-3,5-6H2,1H3,(H,15,19)(H,17,18)
InChIKeyMYKBYFZLYJMLRQ-UHFFFAOYSA-N
XLogP1.75
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]carbamate (CID 86840084) is 2,2,2-trifluoroethyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]carbamate is Cc1ncc(CNC(=O)CCNC(=O)OCC(F)(F)F)s1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]carbamate?
The InChIKey is MYKBYFZLYJMLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-7-16-4-8(21-7)5-17-9(18)2-3-15-10(19)20-6-11(12,13)14/h4H,2-3,5-6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2,2,2-trifluoroethyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]carbamate?
2,2,2-trifluoroethyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]carbamate has a molecular weight of 325.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 86840084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).