6-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-N-propan-2-yl-1,3-benzothiazol-2-amine

C22H23FN4S — CID 139309662

IUPAC6-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-N-propan-2-yl-1,3-benzothiazol-2-amine
SMILESCC(C)Nc1nc2ccc(N3CCc4c(c5cc(F)ccc5n4C)C3)cc2s1
InChIInChI=1S/C22H23FN4S/c1-13(2)24-22-25-18-6-5-15(11-21(18)28-22)27-9-8-20-17(12-27)16-10-14(23)4-7-19(16)26(20)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,24,25)
InChIKeyOENWMEOLCYWBNI-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.31
Rot. Bonds3

About 6-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-N-propan-2-yl-1,3-benzothiazol-2-amine

6-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-N-propan-2-yl-1,3-benzothiazol-2-amine (PubChem CID 139309662) has the molecular formula C22H23FN4S and a molecular weight of 394.52 g/mol. Its IUPAC name is 6-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-N-propan-2-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-N-propan-2-yl-1,3-benzothiazol-2-amine
PubChem CID139309662
Molecular FormulaC22H23FN4S
Molecular Weight394.52 g/mol
Exact Mass394.16
IUPAC Name6-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-N-propan-2-yl-1,3-benzothiazol-2-amine
SMILESCC(C)Nc1nc2ccc(N3CCc4c(c5cc(F)ccc5n4C)C3)cc2s1
InChIInChI=1S/C22H23FN4S/c1-13(2)24-22-25-18-6-5-15(11-21(18)28-22)27-9-8-20-17(12-27)16-10-14(23)4-7-19(16)26(20)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,24,25)
InChIKeyOENWMEOLCYWBNI-UHFFFAOYSA-N
XLogP5.31
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-N-propan-2-yl-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-N-propan-2-yl-1,3-benzothiazol-2-amine (CID 139309662) is 6-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-N-propan-2-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-N-propan-2-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-N-propan-2-yl-1,3-benzothiazol-2-amine is CC(C)Nc1nc2ccc(N3CCc4c(c5cc(F)ccc5n4C)C3)cc2s1.
What is the InChIKey of 6-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-N-propan-2-yl-1,3-benzothiazol-2-amine?
The InChIKey is OENWMEOLCYWBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4S/c1-13(2)24-22-25-18-6-5-15(11-21(18)28-22)27-9-8-20-17(12-27)16-10-14(23)4-7-19(16)26(20)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,24,25).
What are the key properties of 6-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-N-propan-2-yl-1,3-benzothiazol-2-amine?
6-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-N-propan-2-yl-1,3-benzothiazol-2-amine has a molecular weight of 394.52 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-N-propan-2-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 139309662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).