4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine

C19H19ClF2N4OS — CID 156753361

IUPAC4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine
SMILESCOc1c(CN2CCNCC2)cc(F)c(-c2ccc(F)c3sc(N)nc23)c1Cl
InChIInChI=1S/C19H19ClF2N4OS/c1-27-17-10(9-26-6-4-24-5-7-26)8-13(22)14(15(17)20)11-2-3-12(21)18-16(11)25-19(23)28-18/h2-3,8,24H,4-7,9H2,1H3,(H2,23,25)
InChIKeyBOZQCTZMWFXCOA-UHFFFAOYSA-N
MW424.90 g/mol
LogP3.89
Rot. Bonds4

About 4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine

4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 156753361) has the molecular formula C19H19ClF2N4OS and a molecular weight of 424.90 g/mol. Its IUPAC name is 4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine
PubChem CID156753361
Molecular FormulaC19H19ClF2N4OS
Molecular Weight424.90 g/mol
Exact Mass424.09
IUPAC Name4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine
SMILESCOc1c(CN2CCNCC2)cc(F)c(-c2ccc(F)c3sc(N)nc23)c1Cl
InChIInChI=1S/C19H19ClF2N4OS/c1-27-17-10(9-26-6-4-24-5-7-26)8-13(22)14(15(17)20)11-2-3-12(21)18-16(11)25-19(23)28-18/h2-3,8,24H,4-7,9H2,1H3,(H2,23,25)
InChIKeyBOZQCTZMWFXCOA-UHFFFAOYSA-N
XLogP3.89
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164903866
1-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine
CID 3437314
1-[(5-chloro-3-ethyl-2-methoxyphenyl)methyl]piperazine
CID 117425714
1-[(5-chloro-3-fluoro-2,4-dimethoxyphenyl)methyl]piperazine
CID 117466502
4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine
CID 164903933
1-[(3,4-difluoro-2-methoxyphenyl)methyl]piperazine
CID 115006374
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 166103021
1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine
CID 117434676
1-[(5-ethyl-3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 117384414
4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine
CID 164904117
4-[6-chloro-4-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164878557
6-fluoro-2-methoxy-3-(piperazin-1-ylmethyl)phenol
CID 117353436

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine (CID 156753361) is 4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine is COc1c(CN2CCNCC2)cc(F)c(-c2ccc(F)c3sc(N)nc23)c1Cl.
What is the InChIKey of 4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is BOZQCTZMWFXCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N4OS/c1-27-17-10(9-26-6-4-24-5-7-26)8-13(22)14(15(17)20)11-2-3-12(21)18-16(11)25-19(23)28-18/h2-3,8,24H,4-7,9H2,1H3,(H2,23,25).
What are the key properties of 4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine?
4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 424.90 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 156753361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).