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

C22H27FN4O2S — CID 97105504

IUPAC(3S)-8-tert-butyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
SMILESCC(C)(C)c1cc(=O)n2c(n1)SC[C@H](C(=O)N1CCN(c3ccc(F)cc3)CC1)C2
InChIInChI=1S/C22H27FN4O2S/c1-22(2,3)18-12-19(28)27-13-15(14-30-21(27)24-18)20(29)26-10-8-25(9-11-26)17-6-4-16(23)5-7-17/h4-7,12,15H,8-11,13-14H2,1-3H3/t15-/m1/s1
InChIKeyONFMIKCLFCDPAP-OAHLLOKOSA-N
MW430.55 g/mol
LogP2.75
Rot. Bonds2

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

(3S)-8-tert-butyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one (PubChem CID 97105504) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is (3S)-8-tert-butyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one.

Molecular Properties

Compound Name(3S)-8-tert-butyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
PubChem CID97105504
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC Name(3S)-8-tert-butyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
SMILESCC(C)(C)c1cc(=O)n2c(n1)SC[C@H](C(=O)N1CCN(c3ccc(F)cc3)CC1)C2
InChIInChI=1S/C22H27FN4O2S/c1-22(2,3)18-12-19(28)27-13-15(14-30-21(27)24-18)20(29)26-10-8-25(9-11-26)17-6-4-16(23)5-7-17/h4-7,12,15H,8-11,13-14H2,1-3H3/t15-/m1/s1
InChIKeyONFMIKCLFCDPAP-OAHLLOKOSA-N
XLogP2.75
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-tert-butyl-3-(3,5-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 90572692
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
8-tert-butyl-N-(4-methylpyrimidin-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572879
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-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 55604569
3-(4-ethylpiperazine-1-carbonyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 90573380
7-tert-butyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 16868774
4-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one
CID 53203838
1-(2,5-dimethylphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17151750
(4S)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40822839
[4-(4-fluorophenyl)piperazin-1-yl]-(1-phenylpiperidin-4-yl)methanone
CID 17152277
(4S)-4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 41168133

Frequently Asked Questions

What is the IUPAC name of (3S)-8-tert-butyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The IUPAC name of (3S)-8-tert-butyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one (CID 97105504) is (3S)-8-tert-butyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one.
What is the SMILES notation for (3S)-8-tert-butyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The canonical SMILES for (3S)-8-tert-butyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one is CC(C)(C)c1cc(=O)n2c(n1)SC[C@H](C(=O)N1CCN(c3ccc(F)cc3)CC1)C2.
What is the InChIKey of (3S)-8-tert-butyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The InChIKey is ONFMIKCLFCDPAP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c1-22(2,3)18-12-19(28)27-13-15(14-30-21(27)24-18)20(29)26-10-8-25(9-11-26)17-6-4-16(23)5-7-17/h4-7,12,15H,8-11,13-14H2,1-3H3/t15-/m1/s1.
What are the key properties of (3S)-8-tert-butyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
(3S)-8-tert-butyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one has a molecular weight of 430.55 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-tert-butyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one is sourced from PubChem (CID 97105504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).