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

C16H26F3N5O5S — CID 142543303

IUPACtert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate;propylurea
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1nc(C(F)(F)F)c(CO)s1.CCCNC(N)=O
InChIInChI=1S/C12H16F3N3O4S.C4H10N2O/c1-11(2,3)22-10(21)16-4-7(20)17-9-18-8(12(13,14)15)6(5-19)23-9;1-2-3-6-4(5)7/h19H,4-5H2,1-3H3,(H,16,21)(H,17,18,20);2-3H2,1H3,(H3,5,6,7)
InChIKeyWUNNDQYNKHIZNT-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.18
Rot. Bonds6

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

tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate;propylurea (PubChem CID 142543303) has the molecular formula C16H26F3N5O5S and a molecular weight of 457.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate;propylurea.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate;propylurea
PubChem CID142543303
Molecular FormulaC16H26F3N5O5S
Molecular Weight457.48 g/mol
Exact Mass457.16
IUPAC Nametert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate;propylurea
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1nc(C(F)(F)F)c(CO)s1.CCCNC(N)=O
InChIInChI=1S/C12H16F3N3O4S.C4H10N2O/c1-11(2,3)22-10(21)16-4-7(20)17-9-18-8(12(13,14)15)6(5-19)23-9;1-2-3-6-4(5)7/h19H,4-5H2,1-3H3,(H,16,21)(H,17,18,20);2-3H2,1H3,(H3,5,6,7)
InChIKeyWUNNDQYNKHIZNT-UHFFFAOYSA-N
XLogP2.18
TPSA155.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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;propylurea?
The IUPAC name of tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate;propylurea (CID 142543303) is tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate;propylurea.
What is the SMILES notation for tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate;propylurea?
The canonical SMILES for tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate;propylurea is CC(C)(C)OC(=O)NCC(=O)Nc1nc(C(F)(F)F)c(CO)s1.CCCNC(N)=O.
What is the InChIKey of tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate;propylurea?
The InChIKey is WUNNDQYNKHIZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O4S.C4H10N2O/c1-11(2,3)22-10(21)16-4-7(20)17-9-18-8(12(13,14)15)6(5-19)23-9;1-2-3-6-4(5)7/h19H,4-5H2,1-3H3,(H,16,21)(H,17,18,20);2-3H2,1H3,(H3,5,6,7).
What are the key properties of tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate;propylurea?
tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate;propylurea has a molecular weight of 457.48 g/mol, XLogP of 2.18, 6 rotatable bonds, 5 hydrogen bond donors, and 7 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;propylurea is sourced from PubChem (CID 142543303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).