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

C16H26N4O2S — CID 71924022

IUPAC1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
SMILESCCc1nc(CCNC(=O)NC2CC(=O)N(C(C)(C)C)C2)cs1
InChIInChI=1S/C16H26N4O2S/c1-5-13-18-11(10-23-13)6-7-17-15(22)19-12-8-14(21)20(9-12)16(2,3)4/h10,12H,5-9H2,1-4H3,(H2,17,19,22)
InChIKeyFSHIWDGQRBOPEF-UHFFFAOYSA-N
MW338.48 g/mol
LogP1.95
Rot. Bonds5

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

1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea (PubChem CID 71924022) 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-ethyl-1,3-thiazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
PubChem CID71924022
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
SMILESCCc1nc(CCNC(=O)NC2CC(=O)N(C(C)(C)C)C2)cs1
InChIInChI=1S/C16H26N4O2S/c1-5-13-18-11(10-23-13)6-7-17-15(22)19-12-8-14(21)20(9-12)16(2,3)4/h10,12H,5-9H2,1-4H3,(H2,17,19,22)
InChIKeyFSHIWDGQRBOPEF-UHFFFAOYSA-N
XLogP1.95
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea
CID 108876104
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 108876341
1-cyclopropyl-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 70772226
1-tert-butyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 70778524
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109389950
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-cyclohexylurea
CID 110749319
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea
CID 56827169
(2S)-2-amino-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]butanamide
CID 119869551
1-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 126767612
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]urea
CID 95275005
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]urea
CID 95275004
(2S)-2-amino-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]butanamide;dihydrochloride
CID 119869550

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?
The IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea (CID 71924022) is 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?
The canonical SMILES for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea is CCc1nc(CCNC(=O)NC2CC(=O)N(C(C)(C)C)C2)cs1.
What is the InChIKey of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?
The InChIKey is FSHIWDGQRBOPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-5-13-18-11(10-23-13)6-7-17-15(22)19-12-8-14(21)20(9-12)16(2,3)4/h10,12H,5-9H2,1-4H3,(H2,17,19,22).
What are the key properties of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea has a molecular weight of 338.48 g/mol, XLogP of 1.95, 5 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-ethyl-1,3-thiazol-4-yl)ethyl]urea is sourced from PubChem (CID 71924022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).