5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine

C23H28N4O2S — CID 58512442

IUPAC5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine
SMILESCN1CCN(c2ccc(Nc3ccc4c(c3)c3c(n4C)CCS(=O)(=O)C3)cc2)CC1
InChIInChI=1S/C23H28N4O2S/c1-25-10-12-27(13-11-25)19-6-3-17(4-7-19)24-18-5-8-22-20(15-18)21-16-30(28,29)14-9-23(21)26(22)2/h3-8,15,24H,9-14,16H2,1-2H3
InChIKeyAHAXFVFFDOMSHN-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.14
Rot. Bonds3

About 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine

5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine (PubChem CID 58512442) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine.

Molecular Properties

Compound Name5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine
PubChem CID58512442
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine
SMILESCN1CCN(c2ccc(Nc3ccc4c(c3)c3c(n4C)CCS(=O)(=O)C3)cc2)CC1
InChIInChI=1S/C23H28N4O2S/c1-25-10-12-27(13-11-25)19-6-3-17(4-7-19)24-18-5-8-22-20(15-18)21-16-30(28,29)14-9-23(21)26(22)2/h3-8,15,24H,9-14,16H2,1-2H3
InChIKeyAHAXFVFFDOMSHN-UHFFFAOYSA-N
XLogP3.14
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-(4-morpholin-4-ylphenyl)-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine
CID 58512415
methane;5-methyl-8-[(4-morpholin-4-ylphenyl)methyl]-3,4-dihydro-1H-thiopyrano[4,3-b]indole 2,2-dioxide
CID 161226680
5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine
CID 162589705
methane;9-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine
CID 161225949
(4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone
CID 109230198
2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 82232102
2-methyl-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-6-carboxylic acid
CID 7138021
5-[4-(4-methylpiperazin-1-yl)anilino]-N-propylpyridine-3-carboxamide
CID 109222918
4-anilino-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 109218895
N,N-diethyl-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 109238842
1-[(2-isocyanophenyl)methyl]-7-[4-(4-methylpiperazin-1-yl)anilino]quinolin-2-one
CID 123811250
N-[6-[4-(4-methylpiperazin-1-yl)anilino]pyridazin-3-yl]propanamide
CID 113049844

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine?
The IUPAC name of 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine (CID 58512442) is 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine.
What is the SMILES notation for 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine?
The canonical SMILES for 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine is CN1CCN(c2ccc(Nc3ccc4c(c3)c3c(n4C)CCS(=O)(=O)C3)cc2)CC1.
What is the InChIKey of 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine?
The InChIKey is AHAXFVFFDOMSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-25-10-12-27(13-11-25)19-6-3-17(4-7-19)24-18-5-8-22-20(15-18)21-16-30(28,29)14-9-23(21)26(22)2/h3-8,15,24H,9-14,16H2,1-2H3.
What are the key properties of 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine?
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine has a molecular weight of 424.57 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine is sourced from PubChem (CID 58512442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).