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

C14H19F3N4O5S — CID 138459326

IUPACtert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)Nc1nc(C(F)(F)F)c(CO)s1
InChIInChI=1S/C14H19F3N4O5S/c1-13(2,3)26-12(25)19-4-8(23)18-5-9(24)20-11-21-10(14(15,16)17)7(6-22)27-11/h22H,4-6H2,1-3H3,(H,18,23)(H,19,25)(H,20,21,24)
InChIKeyWYWMPMWTKAZRKK-UHFFFAOYSA-N
MW412.39 g/mol
LogP1.23
Rot. Bonds6

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

tert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 138459326) has the molecular formula C14H19F3N4O5S and a molecular weight of 412.39 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID138459326
Molecular FormulaC14H19F3N4O5S
Molecular Weight412.39 g/mol
Exact Mass412.10
IUPAC Nametert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)Nc1nc(C(F)(F)F)c(CO)s1
InChIInChI=1S/C14H19F3N4O5S/c1-13(2,3)26-12(25)19-4-8(23)18-5-9(24)20-11-21-10(14(15,16)17)7(6-22)27-11/h22H,4-6H2,1-3H3,(H,18,23)(H,19,25)(H,20,21,24)
InChIKeyWYWMPMWTKAZRKK-UHFFFAOYSA-N
XLogP1.23
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide
CID 59713235
(2R)-2-amino-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide
CID 59713242
tert-butyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59713244
tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59713255
(5-Hydroxymethyl-4-trifluoromethylthiazol-2-yl)carbamic acid, 1,1-dimethylethyl ester
CID 86586329
Ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 138459318
2-amino-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
CID 138459320
tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 138459412
tert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 138461627
2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 141085744
2-amino-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide;propylurea
CID 142543292
tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate;propylurea
CID 142543303

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 138459326) is tert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCC(=O)Nc1nc(C(F)(F)F)c(CO)s1.
What is the InChIKey of tert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is WYWMPMWTKAZRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O5S/c1-13(2,3)26-12(25)19-4-8(23)18-5-9(24)20-11-21-10(14(15,16)17)7(6-22)27-11/h22H,4-6H2,1-3H3,(H,18,23)(H,19,25)(H,20,21,24).
What are the key properties of tert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 412.39 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 138459326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).