8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one

C22H29N5O2S — CID 71802343

IUPAC8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
SMILESCC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)N1CCN(Cc3ccncc3)CC1)C2
InChIInChI=1S/C22H29N5O2S/c1-22(2,3)18-12-19(28)27-14-17(15-30-21(27)24-18)20(29)26-10-8-25(9-11-26)13-16-4-6-23-7-5-16/h4-7,12,17H,8-11,13-15H2,1-3H3
InChIKeyNWYZPSUYOSXBKX-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.00
Rot. Bonds3

About 8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one

8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one (PubChem CID 71802343) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one.

Molecular Properties

Compound Name8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
PubChem CID71802343
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
SMILESCC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)N1CCN(Cc3ccncc3)CC1)C2
InChIInChI=1S/C22H29N5O2S/c1-22(2,3)18-12-19(28)27-14-17(15-30-21(27)24-18)20(29)26-10-8-25(9-11-26)13-16-4-6-23-7-5-16/h4-7,12,17H,8-11,13-15H2,1-3H3
InChIKeyNWYZPSUYOSXBKX-UHFFFAOYSA-N
XLogP2.00
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 90573630
3-(4-ethylpiperazine-1-carbonyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 90573380
8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572765
8-tert-butyl-N-ethyl-N-(2-hydroxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572667
cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
N-(3-bromophenyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 71802332
8-tert-butyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572977
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 47030918
[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 70310445
(3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 97041336
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 60937367
[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10271980

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The IUPAC name of 8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one (CID 71802343) is 8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one.
What is the SMILES notation for 8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The canonical SMILES for 8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one is CC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)N1CCN(Cc3ccncc3)CC1)C2.
What is the InChIKey of 8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The InChIKey is NWYZPSUYOSXBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-22(2,3)18-12-19(28)27-14-17(15-30-21(27)24-18)20(29)26-10-8-25(9-11-26)13-16-4-6-23-7-5-16/h4-7,12,17H,8-11,13-15H2,1-3H3.
What are the key properties of 8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one has a molecular weight of 427.57 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one is sourced from PubChem (CID 71802343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).