1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane

C42H45BrF6N6O4S3 — CID 157360583

IUPAC1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane
SMILESC.CC(=O)c1ccc2nc(Br)sc2c1.CC(=O)c1ccc2nc(N3CCC(F)(F)CC3)sc2c1.FC1(F)CCNCC1.O=C(O)c1ccc2nc(N3CCC(F)(F)CC3)sc2c1
InChIInChI=1S/C14H14F2N2OS.C13H12F2N2O2S.C9H6BrNOS.C5H9F2N.CH4/c1-9(19)10-2-3-11-12(8-10)20-13(17-11)18-6-4-14(15,16)5-7-18;14-13(15)3-5-17(6-4-13)12-16-9-2-1-8(11(18)19)7-10(9)20-12;1-5(12)6-2-3-7-8(4-6)13-9(10)11-7;6-5(7)1-3-8-4-2-5;/h2-3,8H,4-7H2,1H3;1-2,7H,3-6H2,(H,18,19);2-4H,1H3;8H,1-4H2;1H4
InChIKeyBIOZNYGJQNBSRO-UHFFFAOYSA-N
MW987.95 g/mol
LogP11.87
Rot. Bonds5

About 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane

1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane (PubChem CID 157360583) has the molecular formula C42H45BrF6N6O4S3 and a molecular weight of 987.95 g/mol. Its IUPAC name is 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane.

Molecular Properties

Compound Name1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane
PubChem CID157360583
Molecular FormulaC42H45BrF6N6O4S3
Molecular Weight987.95 g/mol
Exact Mass986.18
IUPAC Name1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane
SMILESC.CC(=O)c1ccc2nc(Br)sc2c1.CC(=O)c1ccc2nc(N3CCC(F)(F)CC3)sc2c1.FC1(F)CCNCC1.O=C(O)c1ccc2nc(N3CCC(F)(F)CC3)sc2c1
InChIInChI=1S/C14H14F2N2OS.C13H12F2N2O2S.C9H6BrNOS.C5H9F2N.CH4/c1-9(19)10-2-3-11-12(8-10)20-13(17-11)18-6-4-14(15,16)5-7-18;14-13(15)3-5-17(6-4-13)12-16-9-2-1-8(11(18)19)7-10(9)20-12;1-5(12)6-2-3-7-8(4-6)13-9(10)11-7;6-5(7)1-3-8-4-2-5;/h2-3,8H,4-7H2,1H3;1-2,7H,3-6H2,(H,18,19);2-4H,1H3;8H,1-4H2;1H4
InChIKeyBIOZNYGJQNBSRO-UHFFFAOYSA-N
XLogP11.87
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.95
LogP ≤ 511.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane with MolForge

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Related Compounds

1-(2-piperazin-1-yl-1,3-benzothiazol-6-yl)ethanone
CID 153084897
ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 59625687
1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone
CID 141421140
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
1-(2-bromo-1,3-benzothiazol-6-yl)ethanone
CID 11673296
6-chloro-2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole
CID 166603229
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
6-bromo-2-piperazin-1-yl-1,3-benzothiazole
CID 42281675
2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide
CID 164875070
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole
CID 68654648
2-piperidin-1-yl-N-propan-2-yl-1,3-benzothiazole-6-carboxamide
CID 20889589

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane?
The IUPAC name of 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane (CID 157360583) is 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane.
What is the SMILES notation for 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane?
The canonical SMILES for 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane is C.CC(=O)c1ccc2nc(Br)sc2c1.CC(=O)c1ccc2nc(N3CCC(F)(F)CC3)sc2c1.FC1(F)CCNCC1.O=C(O)c1ccc2nc(N3CCC(F)(F)CC3)sc2c1.
What is the InChIKey of 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane?
The InChIKey is BIOZNYGJQNBSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2OS.C13H12F2N2O2S.C9H6BrNOS.C5H9F2N.CH4/c1-9(19)10-2-3-11-12(8-10)20-13(17-11)18-6-4-14(15,16)5-7-18;14-13(15)3-5-17(6-4-13)12-16-9-2-1-8(11(18)19)7-10(9)20-12;1-5(12)6-2-3-7-8(4-6)13-9(10)11-7;6-5(7)1-3-8-4-2-5;/h2-3,8H,4-7H2,1H3;1-2,7H,3-6H2,(H,18,19);2-4H,1H3;8H,1-4H2;1H4.
What are the key properties of 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane?
1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane has a molecular weight of 987.95 g/mol, XLogP of 11.87, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane is sourced from PubChem (CID 157360583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).