8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

C16H21N3O3S2 — CID 90572934

IUPAC8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)NC1CCSC1=O)C2
InChIInChI=1S/C16H21N3O3S2/c1-16(2,3)11-6-12(20)19-7-9(8-24-15(19)18-11)13(21)17-10-4-5-23-14(10)22/h6,9-10H,4-5,7-8H2,1-3H3,(H,17,21)
InChIKeyVSXPOWRFVRJBKH-UHFFFAOYSA-N
MW367.50 g/mol
LogP1.41
Rot. Bonds2

About 8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (PubChem CID 90572934) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.

Molecular Properties

Compound Name8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
PubChem CID90572934
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC Name8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)NC1CCSC1=O)C2
InChIInChI=1S/C16H21N3O3S2/c1-16(2,3)11-6-12(20)19-7-9(8-24-15(19)18-11)13(21)17-10-4-5-23-14(10)22/h6,9-10H,4-5,7-8H2,1-3H3,(H,17,21)
InChIKeyVSXPOWRFVRJBKH-UHFFFAOYSA-N
XLogP1.41
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The IUPAC name of 8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (CID 90572934) is 8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.
What is the SMILES notation for 8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The canonical SMILES for 8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is CC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)NC1CCSC1=O)C2.
What is the InChIKey of 8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The InChIKey is VSXPOWRFVRJBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c1-16(2,3)11-6-12(20)19-7-9(8-24-15(19)18-11)13(21)17-10-4-5-23-14(10)22/h6,9-10H,4-5,7-8H2,1-3H3,(H,17,21).
What are the key properties of 8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide has a molecular weight of 367.50 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is sourced from PubChem (CID 90572934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).