1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone

C21H24N6O2S — CID 122333497

IUPAC1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCOCC2)nc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2)n1
InChIInChI=1S/C21H24N6O2S/c1-15-12-19(25-8-10-29-11-9-25)24-21(23-15)27-6-4-26(5-7-27)20(28)16-2-3-17-18(13-16)30-14-22-17/h2-3,12-14H,4-11H2,1H3
InChIKeyLRBKIIVKDMAADP-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.19
Rot. Bonds3

About 1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone

1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 122333497) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID122333497
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCOCC2)nc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2)n1
InChIInChI=1S/C21H24N6O2S/c1-15-12-19(25-8-10-29-11-9-25)24-21(23-15)27-6-4-26(5-7-27)20(28)16-2-3-17-18(13-16)30-14-22-17/h2-3,12-14H,4-11H2,1H3
InChIKeyLRBKIIVKDMAADP-UHFFFAOYSA-N
XLogP2.19
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333254
1,3-benzothiazol-6-yl-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122332753
1,3-benzodioxol-5-yl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50946556
[4-(dimethylamino)phenyl]-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333542
(3-methoxyphenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 121031903
[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122333584
(3-fluoro-4-methoxyphenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333575
(5-bromo-3-pyridinyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333504
1,3-benzothiazol-2-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333533
N,N-dimethyl-4-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 50947593
1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337698
1,3-benzothiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 2496275

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone (CID 122333497) is 1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone is Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2)n1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is LRBKIIVKDMAADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-15-12-19(25-8-10-29-11-9-25)24-21(23-15)27-6-4-26(5-7-27)20(28)16-2-3-17-18(13-16)30-14-22-17/h2-3,12-14H,4-11H2,1H3.
What are the key properties of 1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 424.53 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122333497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).