4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole

C16H18N4OS — CID 154582840

IUPAC4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole
SMILESCOc1cccc2sc(N3CC(Cn4cc(C)cn4)C3)nc12
InChIInChI=1S/C16H18N4OS/c1-11-6-17-20(7-11)10-12-8-19(9-12)16-18-15-13(21-2)4-3-5-14(15)22-16/h3-7,12H,8-10H2,1-2H3
InChIKeyDIRXKYJEWBWHAP-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.95
Rot. Bonds4

About 4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole

4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole (PubChem CID 154582840) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole
PubChem CID154582840
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole
SMILESCOc1cccc2sc(N3CC(Cn4cc(C)cn4)C3)nc12
InChIInChI=1S/C16H18N4OS/c1-11-6-17-20(7-11)10-12-8-19(9-12)16-18-15-13(21-2)4-3-5-14(15)22-16/h3-7,12H,8-10H2,1-2H3
InChIKeyDIRXKYJEWBWHAP-UHFFFAOYSA-N
XLogP2.95
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole
CID 154582807
N-ethyl-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121127878
3-(2-methoxyethyl)-5-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,2,4-thiadiazole
CID 154583107
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)azetidine-3-carboxamide
CID 121127887
4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
CID 171705378
2-(4-ethylpiperazin-1-yl)-4-methoxy-1,3-benzothiazole
CID 16849815
(2,6-dimethylmorpholin-4-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
CID 121127864
4-methoxy-2-[4-(pyrazin-2-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole
CID 154581269
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 121127853
cyclopropyl-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539384
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)azetidine-3-carboxamide
CID 121128067
N-[(2-fluorophenyl)methyl]-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 71800303

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole (CID 154582840) is 4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole is COc1cccc2sc(N3CC(Cn4cc(C)cn4)C3)nc12.
What is the InChIKey of 4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole?
The InChIKey is DIRXKYJEWBWHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-11-6-17-20(7-11)10-12-8-19(9-12)16-18-15-13(21-2)4-3-5-14(15)22-16/h3-7,12H,8-10H2,1-2H3.
What are the key properties of 4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole?
4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole has a molecular weight of 314.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 154582840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).