tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate

C12H16F3N3O4S — CID 138459412

IUPACtert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1nc(C(F)(F)F)c(CO)s1
InChIInChI=1S/C12H16F3N3O4S/c1-11(2,3)22-10(21)16-4-7(20)17-9-18-8(12(13,14)15)6(5-19)23-9/h19H,4-5H2,1-3H3,(H,16,21)(H,17,18,20)
InChIKeySPTPAOVMVYSKAX-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.12
Rot. Bonds4

About tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 138459412) has the molecular formula C12H16F3N3O4S and a molecular weight of 355.34 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID138459412
Molecular FormulaC12H16F3N3O4S
Molecular Weight355.34 g/mol
Exact Mass355.08
IUPAC Nametert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1nc(C(F)(F)F)c(CO)s1
InChIInChI=1S/C12H16F3N3O4S/c1-11(2,3)22-10(21)16-4-7(20)17-9-18-8(12(13,14)15)6(5-19)23-9/h19H,4-5H2,1-3H3,(H,16,21)(H,17,18,20)
InChIKeySPTPAOVMVYSKAX-UHFFFAOYSA-N
XLogP2.12
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (CID 138459412) is tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1nc(C(F)(F)F)c(CO)s1.
What is the InChIKey of tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is SPTPAOVMVYSKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O4S/c1-11(2,3)22-10(21)16-4-7(20)17-9-18-8(12(13,14)15)6(5-19)23-9/h19H,4-5H2,1-3H3,(H,16,21)(H,17,18,20).
What are the key properties of tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 355.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 138459412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).