2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide

C23H24N6OS2 — CID 6411968

IUPAC2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
SMILESC=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3nc4c(s3)CCCC4)nc21
InChIInChI=1S/C23H24N6OS2/c1-3-13-29-16-11-7-5-9-14(16)19-20(29)25-23(28-27-19)31-17(4-2)21(30)26-22-24-15-10-6-8-12-18(15)32-22/h3,5,7,9,11,17H,1,4,6,8,10,12-13H2,2H3,(H,24,26,30)
InChIKeyOKNRZYLOUDEUGZ-UHFFFAOYSA-N
MW464.62 g/mol
LogP5.01
Rot. Bonds7

About 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide

2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide (PubChem CID 6411968) has the molecular formula C23H24N6OS2 and a molecular weight of 464.62 g/mol. Its IUPAC name is 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
PubChem CID6411968
Molecular FormulaC23H24N6OS2
Molecular Weight464.62 g/mol
Exact Mass464.15
IUPAC Name2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
SMILESC=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3nc4c(s3)CCCC4)nc21
InChIInChI=1S/C23H24N6OS2/c1-3-13-29-16-11-7-5-9-14(16)19-20(29)25-23(28-27-19)31-17(4-2)21(30)26-22-24-15-10-6-8-12-18(15)32-22/h3,5,7,9,11,17H,1,4,6,8,10,12-13H2,2H3,(H,24,26,30)
InChIKeyOKNRZYLOUDEUGZ-UHFFFAOYSA-N
XLogP5.01
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide (CID 6411968) is 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide is C=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3nc4c(s3)CCCC4)nc21.
What is the InChIKey of 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is OKNRZYLOUDEUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS2/c1-3-13-29-16-11-7-5-9-14(16)19-20(29)25-23(28-27-19)31-17(4-2)21(30)26-22-24-15-10-6-8-12-18(15)32-22/h3,5,7,9,11,17H,1,4,6,8,10,12-13H2,2H3,(H,24,26,30).
What are the key properties of 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 464.62 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 6411968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).