[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

C33H44FN5O5S — CID 51036116

IUPAC[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
SMILESCCC1(CC)Cc2c(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)NCCN(C)C)CC4)c3)c3ccc(F)cc3n2S(=O)(=O)C1
InChIInChI=1S/C33H44FN5O5S/c1-5-33(6-2)19-29-30(26-14-8-22(34)18-28(26)39(29)45(42,43)20-33)21-7-13-25(31(35)40)27(17-21)37-23-9-11-24(12-10-23)44-32(41)36-15-16-38(3)4/h7-8,13-14,17-18,23-24,37H,5-6,9-12,15-16,19-20H2,1-4H3,(H2,35,40)(H,36,41)
InChIKeyKABSOHMQENKXRO-UHFFFAOYSA-N
MW641.81 g/mol
LogP5.10
Rot. Bonds10

About [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

[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 (PubChem CID 51036116) has the molecular formula C33H44FN5O5S and a molecular weight of 641.81 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID51036116
Molecular FormulaC33H44FN5O5S
Molecular Weight641.81 g/mol
Exact Mass641.30
IUPAC Name[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
SMILESCCC1(CC)Cc2c(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)NCCN(C)C)CC4)c3)c3ccc(F)cc3n2S(=O)(=O)C1
InChIInChI=1S/C33H44FN5O5S/c1-5-33(6-2)19-29-30(26-14-8-22(34)18-28(26)39(29)45(42,43)20-33)21-7-13-25(31(35)40)27(17-21)37-23-9-11-24(12-10-23)44-32(41)36-15-16-38(3)4/h7-8,13-14,17-18,23-24,37H,5-6,9-12,15-16,19-20H2,1-4H3,(H2,35,40)(H,36,41)
InChIKeyKABSOHMQENKXRO-UHFFFAOYSA-N
XLogP5.10
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

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
[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
[4-[2-carbamoyl-5-(8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-morpholin-4-ylethyl)carbamate
CID 66562098
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-[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
4-(2-butyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-10-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 66563220
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-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58964140
[4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate
CID 118518432
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate
CID 24821143

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC1(CC)Cc2c(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)NCCN(C)C)CC4)c3)c3ccc(F)cc3n2S(=O)(=O)C1.
What is the InChIKey of [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?
The InChIKey is KABSOHMQENKXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN5O5S/c1-5-33(6-2)19-29-30(26-14-8-22(34)18-28(26)39(29)45(42,43)20-33)21-7-13-25(31(35)40)27(17-21)37-23-9-11-24(12-10-23)44-32(41)36-15-16-38(3)4/h7-8,13-14,17-18,23-24,37H,5-6,9-12,15-16,19-20H2,1-4H3,(H2,35,40)(H,36,41).
What are the key properties of [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?
[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 has a molecular weight of 641.81 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 51036116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).