1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea

C16H26N4O2S — CID 71861156

IUPAC1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea
SMILESCc1nc(C)c(CCNC(=O)NC2CC(=O)N(C(C)(C)C)C2)s1
InChIInChI=1S/C16H26N4O2S/c1-10-13(23-11(2)18-10)6-7-17-15(22)19-12-8-14(21)20(9-12)16(3,4)5/h12H,6-9H2,1-5H3,(H2,17,19,22)
InChIKeyGMORAIFJABUODH-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.00
Rot. Bonds4

About 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea

1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea (PubChem CID 71861156) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea
PubChem CID71861156
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea
SMILESCc1nc(C)c(CCNC(=O)NC2CC(=O)N(C(C)(C)C)C2)s1
InChIInChI=1S/C16H26N4O2S/c1-10-13(23-11(2)18-10)6-7-17-15(22)19-12-8-14(21)20(9-12)16(3,4)5/h12H,6-9H2,1-5H3,(H2,17,19,22)
InChIKeyGMORAIFJABUODH-UHFFFAOYSA-N
XLogP2.00
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea?
The IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea (CID 71861156) is 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea?
The canonical SMILES for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea is Cc1nc(C)c(CCNC(=O)NC2CC(=O)N(C(C)(C)C)C2)s1.
What is the InChIKey of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea?
The InChIKey is GMORAIFJABUODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-10-13(23-11(2)18-10)6-7-17-15(22)19-12-8-14(21)20(9-12)16(3,4)5/h12H,6-9H2,1-5H3,(H2,17,19,22).
What are the key properties of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea?
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea has a molecular weight of 338.48 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea is sourced from PubChem (CID 71861156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).