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

C21H37F3N6O6S — CID 142543306

IUPACtert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;propane;propylurea
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)Nc1nc(C(F)(F)F)c(CO)s1.CCC.CCCNC(N)=O
InChIInChI=1S/C14H19F3N4O5S.C4H10N2O.C3H8/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;1-2-3-6-4(5)7;1-3-2/h22H,4-6H2,1-3H3,(H,18,23)(H,19,25)(H,20,21,24);2-3H2,1H3,(H3,5,6,7);3H2,1-2H3
InChIKeyJXZQCLGNXRALNA-UHFFFAOYSA-N
MW558.62 g/mol
LogP2.71
Rot. Bonds8

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

tert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;propane;propylurea (PubChem CID 142543306) has the molecular formula C21H37F3N6O6S and a molecular weight of 558.62 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;propane;propylurea.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;propane;propylurea
PubChem CID142543306
Molecular FormulaC21H37F3N6O6S
Molecular Weight558.62 g/mol
Exact Mass558.24
IUPAC Nametert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;propane;propylurea
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)Nc1nc(C(F)(F)F)c(CO)s1.CCC.CCCNC(N)=O
InChIInChI=1S/C14H19F3N4O5S.C4H10N2O.C3H8/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;1-2-3-6-4(5)7;1-3-2/h22H,4-6H2,1-3H3,(H,18,23)(H,19,25)(H,20,21,24);2-3H2,1H3,(H3,5,6,7);3H2,1-2H3
InChIKeyJXZQCLGNXRALNA-UHFFFAOYSA-N
XLogP2.71
TPSA184.77 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 52.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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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;propane;propylurea?
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;propane;propylurea (CID 142543306) is tert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;propane;propylurea.
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;propane;propylurea?
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;propane;propylurea is CC(C)(C)OC(=O)NCC(=O)NCC(=O)Nc1nc(C(F)(F)F)c(CO)s1.CCC.CCCNC(N)=O.
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;propane;propylurea?
The InChIKey is JXZQCLGNXRALNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O5S.C4H10N2O.C3H8/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;1-2-3-6-4(5)7;1-3-2/h22H,4-6H2,1-3H3,(H,18,23)(H,19,25)(H,20,21,24);2-3H2,1H3,(H3,5,6,7);3H2,1-2H3.
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;propane;propylurea?
tert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;propane;propylurea has a molecular weight of 558.62 g/mol, XLogP of 2.71, 8 rotatable bonds, 6 hydrogen bond donors, and 8 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;propane;propylurea is sourced from PubChem (CID 142543306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).