(3R)-3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one

C21H25N3O2S — CID 97105444

IUPAC(3R)-3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
SMILESCc1cnc2n(c1=O)C[C@H](C(=O)N1CCC(Cc3ccccc3)CC1)CS2
InChIInChI=1S/C21H25N3O2S/c1-15-12-22-21-24(19(15)25)13-18(14-27-21)20(26)23-9-7-17(8-10-23)11-16-5-3-2-4-6-16/h2-6,12,17-18H,7-11,13-14H2,1H3/t18-/m0/s1
InChIKeyJJKFJGRSYQHQOY-SFHVURJKSA-N
MW383.52 g/mol
LogP2.75
Rot. Bonds3

About (3R)-3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one

(3R)-3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one (PubChem CID 97105444) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is (3R)-3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one.

Molecular Properties

Compound Name(3R)-3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
PubChem CID97105444
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name(3R)-3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
SMILESCc1cnc2n(c1=O)C[C@H](C(=O)N1CCC(Cc3ccccc3)CC1)CS2
InChIInChI=1S/C21H25N3O2S/c1-15-12-22-21-24(19(15)25)13-18(14-27-21)20(26)23-9-7-17(8-10-23)11-16-5-3-2-4-6-16/h2-6,12,17-18H,7-11,13-14H2,1H3/t18-/m0/s1
InChIKeyJJKFJGRSYQHQOY-SFHVURJKSA-N
XLogP2.75
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The IUPAC name of (3R)-3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one (CID 97105444) is (3R)-3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one.
What is the SMILES notation for (3R)-3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The canonical SMILES for (3R)-3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one is Cc1cnc2n(c1=O)C[C@H](C(=O)N1CCC(Cc3ccccc3)CC1)CS2.
What is the InChIKey of (3R)-3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The InChIKey is JJKFJGRSYQHQOY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-15-12-22-21-24(19(15)25)13-18(14-27-21)20(26)23-9-7-17(8-10-23)11-16-5-3-2-4-6-16/h2-6,12,17-18H,7-11,13-14H2,1H3/t18-/m0/s1.
What are the key properties of (3R)-3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
(3R)-3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one has a molecular weight of 383.52 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one is sourced from PubChem (CID 97105444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).