1-tert-butyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide

C17H27N3O2S — CID 70733264

IUPAC1-tert-butyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc(CCCNC(=O)C2CC(=O)N(C(C)(C)C)C2)sc1C
InChIInChI=1S/C17H27N3O2S/c1-11-12(2)23-14(19-11)7-6-8-18-16(22)13-9-15(21)20(10-13)17(3,4)5/h13H,6-10H2,1-5H3,(H,18,22)
InChIKeyLCJODJQSBUJVQO-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.46
Rot. Bonds5

About 1-tert-butyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide

1-tert-butyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 70733264) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID70733264
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-tert-butyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc(CCCNC(=O)C2CC(=O)N(C(C)(C)C)C2)sc1C
InChIInChI=1S/C17H27N3O2S/c1-11-12(2)23-14(19-11)7-6-8-18-16(22)13-9-15(21)20(10-13)17(3,4)5/h13H,6-10H2,1-5H3,(H,18,22)
InChIKeyLCJODJQSBUJVQO-UHFFFAOYSA-N
XLogP2.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
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-tert-butyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide (CID 70733264) is 1-tert-butyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide is Cc1nc(CCCNC(=O)C2CC(=O)N(C(C)(C)C)C2)sc1C.
What is the InChIKey of 1-tert-butyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LCJODJQSBUJVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-11-12(2)23-14(19-11)7-6-8-18-16(22)13-9-15(21)20(10-13)17(3,4)5/h13H,6-10H2,1-5H3,(H,18,22).
What are the key properties of 1-tert-butyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 337.49 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 70733264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).