ethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate

C27H37F2N5O4S2 — CID 170950154

IUPACethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate
SMILESCCOC(=O)CS(=O)Nc1ccc(C(=O)Nc2cccc(N3CCC(F)(F)CC3)n2)c(N2CCS(C)(C)CC2)c1
InChIInChI=1S/C27H37F2N5O4S2/c1-4-38-25(35)19-39(37)32-20-8-9-21(22(18-20)33-14-16-40(2,3)17-15-33)26(36)31-23-6-5-7-24(30-23)34-12-10-27(28,29)11-13-34/h5-9,18,32H,4,10-17,19H2,1-3H3,(H,30,31,36)
InChIKeyGLMSAHXNHPBDQQ-UHFFFAOYSA-N
MW597.75 g/mol
LogP4.09
Rot. Bonds9

About ethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate

ethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate (PubChem CID 170950154) has the molecular formula C27H37F2N5O4S2 and a molecular weight of 597.75 g/mol. Its IUPAC name is ethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate
PubChem CID170950154
Molecular FormulaC27H37F2N5O4S2
Molecular Weight597.75 g/mol
Exact Mass597.23
IUPAC Nameethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate
SMILESCCOC(=O)CS(=O)Nc1ccc(C(=O)Nc2cccc(N3CCC(F)(F)CC3)n2)c(N2CCS(C)(C)CC2)c1
InChIInChI=1S/C27H37F2N5O4S2/c1-4-38-25(35)19-39(37)32-20-8-9-21(22(18-20)33-14-16-40(2,3)17-15-33)26(36)31-23-6-5-7-24(30-23)34-12-10-27(28,29)11-13-34/h5-9,18,32H,4,10-17,19H2,1-3H3,(H,30,31,36)
InChIKeyGLMSAHXNHPBDQQ-UHFFFAOYSA-N
XLogP4.09
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.75
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate with MolForge

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]benzamide
CID 163698428
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
CID 163683505
N-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane
CID 178041172
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide
CID 147314911
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
CID 154957820
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-isocyanopiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
CID 163507642
2-(6-azaspiro[2.5]octan-6-yl)-4-[[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonylamino]-N-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]benzamide
CID 167273044
4-amino-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)benzamide
CID 170950299
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[4-(difluoromethylidene)piperidin-1-yl]-2-pyridinyl]-4-iodobenzamide
CID 167273025
N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide
CID 167272304
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide
CID 175946612
ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate
CID 171825055

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate?
The IUPAC name of ethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate (CID 170950154) is ethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate.
What is the SMILES notation for ethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate?
The canonical SMILES for ethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate is CCOC(=O)CS(=O)Nc1ccc(C(=O)Nc2cccc(N3CCC(F)(F)CC3)n2)c(N2CCS(C)(C)CC2)c1.
What is the InChIKey of ethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate?
The InChIKey is GLMSAHXNHPBDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N5O4S2/c1-4-38-25(35)19-39(37)32-20-8-9-21(22(18-20)33-14-16-40(2,3)17-15-33)26(36)31-23-6-5-7-24(30-23)34-12-10-27(28,29)11-13-34/h5-9,18,32H,4,10-17,19H2,1-3H3,(H,30,31,36).
What are the key properties of ethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate?
ethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate has a molecular weight of 597.75 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]carbamoyl]-3-(1,1-dimethyl-1,4-thiazinan-4-yl)phenyl]sulfinamoylacetate is sourced from PubChem (CID 170950154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).