4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide

C26H37N3O4S — CID 51037977

IUPAC4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
SMILESCC1(C)CC2=C(C3CCCCC3N2c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)S(=O)(=O)C1
InChIInChI=1S/C26H37N3O4S/c1-26(2)14-23-24(34(32,33)15-26)20-5-3-4-6-22(20)29(23)17-9-12-19(25(27)31)21(13-17)28-16-7-10-18(30)11-8-16/h9,12-13,16,18,20,22,28,30H,3-8,10-11,14-15H2,1-2H3,(H2,27,31)
InChIKeyWONHFXNZEGEKQJ-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.94
Rot. Bonds4

About 4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide

4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide (PubChem CID 51037977) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide.

Molecular Properties

Compound Name4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
PubChem CID51037977
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
SMILESCC1(C)CC2=C(C3CCCCC3N2c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)S(=O)(=O)C1
InChIInChI=1S/C26H37N3O4S/c1-26(2)14-23-24(34(32,33)15-26)20-5-3-4-6-22(20)29(23)17-9-12-19(25(27)31)21(13-17)28-16-7-10-18(30)11-8-16/h9,12-13,16,18,20,22,28,30H,3-8,10-11,14-15H2,1-2H3,(H2,27,31)
InChIKeyWONHFXNZEGEKQJ-UHFFFAOYSA-N
XLogP3.94
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide with MolForge

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Related Compounds

2-[(4-hydroxycyclohexyl)amino]-4-(4-methylsulfinylphenyl)benzamide
CID 24995493
2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
CID 59828729
4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid
CID 87286388
4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 142704228
4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 59828665
2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide
CID 123550595
2-[(1-methylpiperidin-4-yl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952812
4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 154242873
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide
CID 11854941
5-fluoro-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 118939356
2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952622
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxocyclohexyl)amino]benzamide
CID 66952949

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide?
The IUPAC name of 4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide (CID 51037977) is 4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide.
What is the SMILES notation for 4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide?
The canonical SMILES for 4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide is CC1(C)CC2=C(C3CCCCC3N2c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)S(=O)(=O)C1.
What is the InChIKey of 4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide?
The InChIKey is WONHFXNZEGEKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-26(2)14-23-24(34(32,33)15-26)20-5-3-4-6-22(20)29(23)17-9-12-19(25(27)31)21(13-17)28-16-7-10-18(30)11-8-16/h9,12-13,16,18,20,22,28,30H,3-8,10-11,14-15H2,1-2H3,(H2,27,31).
What are the key properties of 4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide?
4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide has a molecular weight of 487.67 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide is sourced from PubChem (CID 51037977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).