2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide

C31H40FN5O4S — CID 51035482

IUPAC2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide
SMILESCN(C)CCNC(=O)C1CCC(Nc2cc(-c3c4n(c5cc(F)ccc35)S(=O)(=O)CC(C)(C)C4)ccc2C(N)=O)CC1
InChIInChI=1S/C31H40FN5O4S/c1-31(2)17-27-28(24-12-8-21(32)16-26(24)37(27)42(40,41)18-31)20-7-11-23(29(33)38)25(15-20)35-22-9-5-19(6-10-22)30(39)34-13-14-36(3)4/h7-8,11-12,15-16,19,22,35H,5-6,9-10,13-14,17-18H2,1-4H3,(H2,33,38)(H,34,39)
InChIKeyWTBNBFUJEHHPIX-UHFFFAOYSA-N
MW597.76 g/mol
LogP3.95
Rot. Bonds8

About 2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide

2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide (PubChem CID 51035482) has the molecular formula C31H40FN5O4S and a molecular weight of 597.76 g/mol. Its IUPAC name is 2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide.

Molecular Properties

Compound Name2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide
PubChem CID51035482
Molecular FormulaC31H40FN5O4S
Molecular Weight597.76 g/mol
Exact Mass597.28
IUPAC Name2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide
SMILESCN(C)CCNC(=O)C1CCC(Nc2cc(-c3c4n(c5cc(F)ccc35)S(=O)(=O)CC(C)(C)C4)ccc2C(N)=O)CC1
InChIInChI=1S/C31H40FN5O4S/c1-31(2)17-27-28(24-12-8-21(32)16-26(24)37(27)42(40,41)18-31)20-7-11-23(29(33)38)25(15-20)35-22-9-5-19(6-10-22)30(39)34-13-14-36(3)4/h7-8,11-12,15-16,19,22,35H,5-6,9-10,13-14,17-18H2,1-4H3,(H2,33,38)(H,34,39)
InChIKeyWTBNBFUJEHHPIX-UHFFFAOYSA-N
XLogP3.95
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide with MolForge

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Related Compounds

[4-[2-carbamoyl-5-(3,3-diethyl-8-fluoro-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)anilino]cyclohexyl] N-[2-(dimethylamino)ethyl]carbamate
CID 51036116
4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide
CID 123899046
[4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate
CID 51037776
[4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate
CID 66562824
2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide
CID 51037560
4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 154242873
[4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123988911
2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide
CID 51037352
2-[(1-methylpiperidin-4-yl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952812
4-(2-butyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-10-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 66563220
1-N-[2-(dimethylamino)ethyl]-4-N-(2-fluorophenyl)cyclohexane-1,4-dicarboxamide
CID 109147107
2-[(4-hydroxycyclohexyl)amino]-4-(4-methylsulfinylphenyl)benzamide
CID 24995493

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide?
The IUPAC name of 2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide (CID 51035482) is 2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide.
What is the SMILES notation for 2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide?
The canonical SMILES for 2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide is CN(C)CCNC(=O)C1CCC(Nc2cc(-c3c4n(c5cc(F)ccc35)S(=O)(=O)CC(C)(C)C4)ccc2C(N)=O)CC1.
What is the InChIKey of 2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide?
The InChIKey is WTBNBFUJEHHPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN5O4S/c1-31(2)17-27-28(24-12-8-21(32)16-26(24)37(27)42(40,41)18-31)20-7-11-23(29(33)38)25(15-20)35-22-9-5-19(6-10-22)30(39)34-13-14-36(3)4/h7-8,11-12,15-16,19,22,35H,5-6,9-10,13-14,17-18H2,1-4H3,(H2,33,38)(H,34,39).
What are the key properties of 2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide?
2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide has a molecular weight of 597.76 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide is sourced from PubChem (CID 51035482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).