6-(8-fluoro-5-methyl-3,4,9,9a-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzothiazol-2-amine

C20H21FN4S — CID 139309663

IUPAC6-(8-fluoro-5-methyl-3,4,9,9a-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzothiazol-2-amine
SMILESCNc1nc2ccc(N3CCC4=C(C3)C3CC(F)=CC=C3N4C)cc2s1
InChIInChI=1S/C20H21FN4S/c1-22-20-23-16-5-4-13(10-19(16)26-20)25-8-7-18-15(11-25)14-9-12(21)3-6-17(14)24(18)2/h3-6,10,14H,7-9,11H2,1-2H3,(H,22,23)
InChIKeyBJYSAXDZIZSMNW-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.50
Rot. Bonds2

About 6-(8-fluoro-5-methyl-3,4,9,9a-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzothiazol-2-amine

6-(8-fluoro-5-methyl-3,4,9,9a-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzothiazol-2-amine (PubChem CID 139309663) has the molecular formula C20H21FN4S and a molecular weight of 368.48 g/mol. Its IUPAC name is 6-(8-fluoro-5-methyl-3,4,9,9a-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(8-fluoro-5-methyl-3,4,9,9a-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzothiazol-2-amine
PubChem CID139309663
Molecular FormulaC20H21FN4S
Molecular Weight368.48 g/mol
Exact Mass368.15
IUPAC Name6-(8-fluoro-5-methyl-3,4,9,9a-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzothiazol-2-amine
SMILESCNc1nc2ccc(N3CCC4=C(C3)C3CC(F)=CC=C3N4C)cc2s1
InChIInChI=1S/C20H21FN4S/c1-22-20-23-16-5-4-13(10-19(16)26-20)25-8-7-18-15(11-25)14-9-12(21)3-6-17(14)24(18)2/h3-6,10,14H,7-9,11H2,1-2H3,(H,22,23)
InChIKeyBJYSAXDZIZSMNW-UHFFFAOYSA-N
XLogP4.50
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(8-fluoro-5-methyl-3,4,9,9a-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(8-fluoro-5-methyl-3,4,9,9a-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzothiazol-2-amine (CID 139309663) is 6-(8-fluoro-5-methyl-3,4,9,9a-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(8-fluoro-5-methyl-3,4,9,9a-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(8-fluoro-5-methyl-3,4,9,9a-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzothiazol-2-amine is CNc1nc2ccc(N3CCC4=C(C3)C3CC(F)=CC=C3N4C)cc2s1.
What is the InChIKey of 6-(8-fluoro-5-methyl-3,4,9,9a-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzothiazol-2-amine?
The InChIKey is BJYSAXDZIZSMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4S/c1-22-20-23-16-5-4-13(10-19(16)26-20)25-8-7-18-15(11-25)14-9-12(21)3-6-17(14)24(18)2/h3-6,10,14H,7-9,11H2,1-2H3,(H,22,23).
What are the key properties of 6-(8-fluoro-5-methyl-3,4,9,9a-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzothiazol-2-amine?
6-(8-fluoro-5-methyl-3,4,9,9a-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzothiazol-2-amine has a molecular weight of 368.48 g/mol, XLogP of 4.50, 2 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-3,4,9,9a-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 139309663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).