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

C18H19N5O2S2 — CID 90572650

IUPACN-(2,1,3-benzothiadiazol-4-yl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)Nc1cccc3nsnc13)C2
InChIInChI=1S/C18H19N5O2S2/c1-18(2,3)13-7-14(24)23-8-10(9-26-17(23)20-13)16(25)19-11-5-4-6-12-15(11)22-27-21-12/h4-7,10H,8-9H2,1-3H3,(H,19,25)
InChIKeyHXVPMHBEAZQMFC-UHFFFAOYSA-N
MW401.52 g/mol
LogP2.91
Rot. Bonds2

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

N-(2,1,3-benzothiadiazol-4-yl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (PubChem CID 90572650) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
PubChem CID90572650
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)Nc1cccc3nsnc13)C2
InChIInChI=1S/C18H19N5O2S2/c1-18(2,3)13-7-14(24)23-8-10(9-26-17(23)20-13)16(25)19-11-5-4-6-12-15(11)22-27-21-12/h4-7,10H,8-9H2,1-3H3,(H,19,25)
InChIKeyHXVPMHBEAZQMFC-UHFFFAOYSA-N
XLogP2.91
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (CID 90572650) is N-(2,1,3-benzothiadiazol-4-yl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is CC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)Nc1cccc3nsnc13)C2.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The InChIKey is HXVPMHBEAZQMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-18(2,3)13-7-14(24)23-8-10(9-26-17(23)20-13)16(25)19-11-5-4-6-12-15(11)22-27-21-12/h4-7,10H,8-9H2,1-3H3,(H,19,25).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
N-(2,1,3-benzothiadiazol-4-yl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide has a molecular weight of 401.52 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is sourced from PubChem (CID 90572650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).