7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile

C22H17ClF2N6S — CID 167065085

IUPAC7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile
SMILESC[C@@H]1CN(c2c(C#N)cnc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)CCN1
InChIInChI=1S/C22H17ClF2N6S/c1-10-9-31(5-4-28-10)20-11(7-26)8-29-18-13(20)6-14(23)16(17(18)25)12-2-3-15(24)21-19(12)30-22(27)32-21/h2-3,6,8,10,28H,4-5,9H2,1H3,(H2,27,30)/t10-/m1/s1
InChIKeyDOGJFVQLEMQSSY-SNVBAGLBSA-N
MW470.94 g/mol
LogP4.70
Rot. Bonds2

About 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 167065085) has the molecular formula C22H17ClF2N6S and a molecular weight of 470.94 g/mol. Its IUPAC name is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile
PubChem CID167065085
Molecular FormulaC22H17ClF2N6S
Molecular Weight470.94 g/mol
Exact Mass470.09
IUPAC Name7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile
SMILESC[C@@H]1CN(c2c(C#N)cnc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)CCN1
InChIInChI=1S/C22H17ClF2N6S/c1-10-9-31(5-4-28-10)20-11(7-26)8-29-18-13(20)6-14(23)16(17(18)25)12-2-3-15(24)21-19(12)30-22(27)32-21/h2-3,6,8,10,28H,4-5,9H2,1H3,(H2,27,30)/t10-/m1/s1
InChIKeyDOGJFVQLEMQSSY-SNVBAGLBSA-N
XLogP4.70
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile (CID 167065085) is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile is C[C@@H]1CN(c2c(C#N)cnc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)CCN1.
What is the InChIKey of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is DOGJFVQLEMQSSY-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H17ClF2N6S/c1-10-9-31(5-4-28-10)20-11(7-26)8-29-18-13(20)6-14(23)16(17(18)25)12-2-3-15(24)21-19(12)30-22(27)32-21/h2-3,6,8,10,28H,4-5,9H2,1H3,(H2,27,30)/t10-/m1/s1.
What are the key properties of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile?
7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 470.94 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 167065085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).