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

C16H25N3O2S — CID 70732417

IUPAC1-tert-butyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc(CCNC(=O)C2CC(=O)N(C(C)(C)C)C2)sc1C
InChIInChI=1S/C16H25N3O2S/c1-10-11(2)22-13(18-10)6-7-17-15(21)12-8-14(20)19(9-12)16(3,4)5/h12H,6-9H2,1-5H3,(H,17,21)
InChIKeyVSATYVCECJZFGJ-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.07
Rot. Bonds4

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

1-tert-butyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 70732417) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID70732417
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name1-tert-butyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc(CCNC(=O)C2CC(=O)N(C(C)(C)C)C2)sc1C
InChIInChI=1S/C16H25N3O2S/c1-10-11(2)22-13(18-10)6-7-17-15(21)12-8-14(20)19(9-12)16(3,4)5/h12H,6-9H2,1-5H3,(H,17,21)
InChIKeyVSATYVCECJZFGJ-UHFFFAOYSA-N
XLogP2.07
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 70732417) is 1-tert-butyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide is Cc1nc(CCNC(=O)C2CC(=O)N(C(C)(C)C)C2)sc1C.
What is the InChIKey of 1-tert-butyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VSATYVCECJZFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-10-11(2)22-13(18-10)6-7-17-15(21)12-8-14(20)19(9-12)16(3,4)5/h12H,6-9H2,1-5H3,(H,17,21).
What are the key properties of 1-tert-butyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 323.46 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 70732417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).