ethyl 1-[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-4-carboxylate

C20H29N3O4S — CID 16868782

IUPACethyl 1-[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CC2CSc3nc(C(C)(C)C)cc(=O)n32)CC1
InChIInChI=1S/C20H29N3O4S/c1-5-27-18(26)13-6-8-22(9-7-13)16(24)10-14-12-28-19-21-15(20(2,3)4)11-17(25)23(14)19/h11,13-14H,5-10,12H2,1-4H3
InChIKeyCDXNSDHYTTVWQF-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.38
Rot. Bonds4

About ethyl 1-[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-4-carboxylate (PubChem CID 16868782) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is ethyl 1-[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-4-carboxylate
PubChem CID16868782
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Nameethyl 1-[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CC2CSc3nc(C(C)(C)C)cc(=O)n32)CC1
InChIInChI=1S/C20H29N3O4S/c1-5-27-18(26)13-6-8-22(9-7-13)16(24)10-14-12-28-19-21-15(20(2,3)4)11-17(25)23(14)19/h11,13-14H,5-10,12H2,1-4H3
InChIKeyCDXNSDHYTTVWQF-UHFFFAOYSA-N
XLogP2.38
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-4-carboxylate (CID 16868782) is ethyl 1-[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CC2CSc3nc(C(C)(C)C)cc(=O)n32)CC1.
What is the InChIKey of ethyl 1-[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is CDXNSDHYTTVWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-5-27-18(26)13-6-8-22(9-7-13)16(24)10-14-12-28-19-21-15(20(2,3)4)11-17(25)23(14)19/h11,13-14H,5-10,12H2,1-4H3.
What are the key properties of ethyl 1-[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 407.54 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 16868782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).