4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole

C18H18N6S — CID 155941395

IUPAC4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCc1cccc2sc(N3CCN(c4ncnc5[nH]ccc45)CC3)nc12
InChIInChI=1S/C18H18N6S/c1-12-3-2-4-14-15(12)22-18(25-14)24-9-7-23(8-10-24)17-13-5-6-19-16(13)20-11-21-17/h2-6,11H,7-10H2,1H3,(H,19,20,21)
InChIKeyLQUALGYVNKBAMD-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.20
Rot. Bonds2

About 4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole

4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 155941395) has the molecular formula C18H18N6S and a molecular weight of 350.45 g/mol. Its IUPAC name is 4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID155941395
Molecular FormulaC18H18N6S
Molecular Weight350.45 g/mol
Exact Mass350.13
IUPAC Name4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCc1cccc2sc(N3CCN(c4ncnc5[nH]ccc45)CC3)nc12
InChIInChI=1S/C18H18N6S/c1-12-3-2-4-14-15(12)22-18(25-14)24-9-7-23(8-10-24)17-13-5-6-19-16(13)20-11-21-17/h2-6,11H,7-10H2,1H3,(H,19,20,21)
InChIKeyLQUALGYVNKBAMD-UHFFFAOYSA-N
XLogP3.20
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

ethane;4-(4-methyl-1,3-benzothiazol-2-yl)morpholine
CID 167513068
4-(4-methylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 110873280
1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 136523184
1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 146089042
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinoline
CID 146091237
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941446
2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole
CID 90601922
4-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 146084212
4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]benzenesulfonamide
CID 171999825
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150032
2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 7539254

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole (CID 155941395) is 4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole is Cc1cccc2sc(N3CCN(c4ncnc5[nH]ccc45)CC3)nc12.
What is the InChIKey of 4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is LQUALGYVNKBAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6S/c1-12-3-2-4-14-15(12)22-18(25-14)24-9-7-23(8-10-24)17-13-5-6-19-16(13)20-11-21-17/h2-6,11H,7-10H2,1H3,(H,19,20,21).
What are the key properties of 4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole?
4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 350.45 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 155941395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).