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

C22H25N3O3S — CID 58512415

IUPAC5-methyl-N-(4-morpholin-4-ylphenyl)-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine
SMILESCn1c2c(c3cc(Nc4ccc(N5CCOCC5)cc4)ccc31)CS(=O)(=O)CC2
InChIInChI=1S/C22H25N3O3S/c1-24-21-7-4-17(14-19(21)20-15-29(26,27)13-8-22(20)24)23-16-2-5-18(6-3-16)25-9-11-28-12-10-25/h2-7,14,23H,8-13,15H2,1H3
InChIKeyZHSKYGMFTAJALE-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.23
Rot. Bonds3

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

5-methyl-N-(4-morpholin-4-ylphenyl)-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine (PubChem CID 58512415) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-methyl-N-(4-morpholin-4-ylphenyl)-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine.

Molecular Properties

Compound Name5-methyl-N-(4-morpholin-4-ylphenyl)-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine
PubChem CID58512415
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name5-methyl-N-(4-morpholin-4-ylphenyl)-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine
SMILESCn1c2c(c3cc(Nc4ccc(N5CCOCC5)cc4)ccc31)CS(=O)(=O)CC2
InChIInChI=1S/C22H25N3O3S/c1-24-21-7-4-17(14-19(21)20-15-29(26,27)13-8-22(20)24)23-16-2-5-18(6-3-16)25-9-11-28-12-10-25/h2-7,14,23H,8-13,15H2,1H3
InChIKeyZHSKYGMFTAJALE-UHFFFAOYSA-N
XLogP3.23
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.23
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-(4-methylpiperazin-1-yl)phenyl]-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine
CID 58512442
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine
CID 70670501
4-morpholin-4-yl-N-phenylaniline
CID 159018746
4-morpholin-4-yl-N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]benzamide
CID 67686927
6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
CID 53494588
1-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-morpholin-4-ylphenyl)hydrazine
CID 123306233
6-methoxy-9-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine
CID 58512053
2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 82232102
3-methyl-N-(4-morpholin-4-ylphenyl)thiophen-2-amine
CID 174739915
N-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
CID 90991620

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-morpholin-4-ylphenyl)-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine?
The IUPAC name of 5-methyl-N-(4-morpholin-4-ylphenyl)-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine (CID 58512415) is 5-methyl-N-(4-morpholin-4-ylphenyl)-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine.
What is the SMILES notation for 5-methyl-N-(4-morpholin-4-ylphenyl)-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine?
The canonical SMILES for 5-methyl-N-(4-morpholin-4-ylphenyl)-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine is Cn1c2c(c3cc(Nc4ccc(N5CCOCC5)cc4)ccc31)CS(=O)(=O)CC2.
What is the InChIKey of 5-methyl-N-(4-morpholin-4-ylphenyl)-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine?
The InChIKey is ZHSKYGMFTAJALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-24-21-7-4-17(14-19(21)20-15-29(26,27)13-8-22(20)24)23-16-2-5-18(6-3-16)25-9-11-28-12-10-25/h2-7,14,23H,8-13,15H2,1H3.
What are the key properties of 5-methyl-N-(4-morpholin-4-ylphenyl)-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine?
5-methyl-N-(4-morpholin-4-ylphenyl)-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine has a molecular weight of 411.53 g/mol, XLogP of 3.23, 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-morpholin-4-ylphenyl)-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine is sourced from PubChem (CID 58512415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).