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

C16H26N4O2S — CID 71976439

IUPAC1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea
SMILESCc1csc(CCCNC(=O)NC2CC(=O)N(C(C)(C)C)C2)n1
InChIInChI=1S/C16H26N4O2S/c1-11-10-23-13(18-11)6-5-7-17-15(22)19-12-8-14(21)20(9-12)16(2,3)4/h10,12H,5-9H2,1-4H3,(H2,17,19,22)
InChIKeyCQKWTVXPEUKNEZ-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.08
Rot. Bonds5

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

1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea (PubChem CID 71976439) 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-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea
PubChem CID71976439
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea
SMILESCc1csc(CCCNC(=O)NC2CC(=O)N(C(C)(C)C)C2)n1
InChIInChI=1S/C16H26N4O2S/c1-11-10-23-13(18-11)6-5-7-17-15(22)19-12-8-14(21)20(9-12)16(2,3)4/h10,12H,5-9H2,1-4H3,(H2,17,19,22)
InChIKeyCQKWTVXPEUKNEZ-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea (CID 71976439) is 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea is Cc1csc(CCCNC(=O)NC2CC(=O)N(C(C)(C)C)C2)n1.
What is the InChIKey of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The InChIKey is CQKWTVXPEUKNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-11-10-23-13(18-11)6-5-7-17-15(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-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea has a molecular weight of 338.48 g/mol, XLogP of 2.08, 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-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea is sourced from PubChem (CID 71976439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).