N-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide

C20H16N4O2S — CID 15952155

IUPACN-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
SMILESCC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc5ccccc5s4)cc3c21
InChIInChI=1S/C20H16N4O2S/c1-10-9-21-19(26)17-16(10)12-8-11(6-7-13(12)22-17)18(25)24-20-23-14-4-2-3-5-15(14)27-20/h2-8,10,22H,9H2,1H3,(H,21,26)(H,23,24,25)
InChIKeyAHGCYGCCKBQXJF-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.88
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide

N-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide (PubChem CID 15952155) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
PubChem CID15952155
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
SMILESCC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc5ccccc5s4)cc3c21
InChIInChI=1S/C20H16N4O2S/c1-10-9-21-19(26)17-16(10)12-8-11(6-7-13(12)22-17)18(25)24-20-23-14-4-2-3-5-15(14)27-20/h2-8,10,22H,9H2,1H3,(H,21,26)(H,23,24,25)
InChIKeyAHGCYGCCKBQXJF-UHFFFAOYSA-N
XLogP3.88
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide (CID 15952155) is N-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide is CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc5ccccc5s4)cc3c21.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide?
The InChIKey is AHGCYGCCKBQXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-10-9-21-19(26)17-16(10)12-8-11(6-7-13(12)22-17)18(25)24-20-23-14-4-2-3-5-15(14)27-20/h2-8,10,22H,9H2,1H3,(H,21,26)(H,23,24,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide?
N-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 3.88, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide is sourced from PubChem (CID 15952155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).