1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone

C78H84F3N9O3S3 — CID 159698980

IUPAC1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESCC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12.CC(C)CC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12.O=C(c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C28H33N3OS.C25H24F3N3OS.C25H27N3OS/c1-20(2)18-26(32)23-19-31(25-10-5-3-8-22(23)25)15-7-14-30-16-12-21(13-17-30)28-29-24-9-4-6-11-27(24)33-28;26-25(27,28)23(32)19-16-31(21-8-3-1-6-18(19)21)13-5-12-30-14-10-17(11-15-30)24-29-20-7-2-4-9-22(20)33-24;1-18(29)21-17-28(23-9-4-2-7-20(21)23)14-6-13-27-15-11-19(12-16-27)25-26-22-8-3-5-10-24(22)30-25/h3-6,8-11,19-21H,7,12-18H2,1-2H3;1-4,6-9,16-17H,5,10-15H2;2-5,7-10,17,19H,6,11-16H2,1H3
InChIKeyMXJMAVRWSXBOPB-UHFFFAOYSA-N
MW1348.78 g/mol
LogP18.74
Rot. Bonds20

About 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone

1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 159698980) has the molecular formula C78H84F3N9O3S3 and a molecular weight of 1348.78 g/mol. Its IUPAC name is 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID159698980
Molecular FormulaC78H84F3N9O3S3
Molecular Weight1348.78 g/mol
Exact Mass1347.58
IUPAC Name1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESCC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12.CC(C)CC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12.O=C(c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C28H33N3OS.C25H24F3N3OS.C25H27N3OS/c1-20(2)18-26(32)23-19-31(25-10-5-3-8-22(23)25)15-7-14-30-16-12-21(13-17-30)28-29-24-9-4-6-11-27(24)33-28;26-25(27,28)23(32)19-16-31(21-8-3-1-6-18(19)21)13-5-12-30-14-10-17(11-15-30)24-29-20-7-2-4-9-22(20)33-24;1-18(29)21-17-28(23-9-4-2-7-20(21)23)14-6-13-27-15-11-19(12-16-27)25-26-22-8-3-5-10-24(22)30-25/h3-6,8-11,19-21H,7,12-18H2,1-2H3;1-4,6-9,16-17H,5,10-15H2;2-5,7-10,17,19H,6,11-16H2,1H3
InChIKeyMXJMAVRWSXBOPB-UHFFFAOYSA-N
XLogP18.74
TPSA114.39 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.78
LogP ≤ 518.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone (CID 159698980) is 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone is CC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12.CC(C)CC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12.O=C(c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12)C(F)(F)F.
What is the InChIKey of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is MXJMAVRWSXBOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3OS.C25H24F3N3OS.C25H27N3OS/c1-20(2)18-26(32)23-19-31(25-10-5-3-8-22(23)25)15-7-14-30-16-12-21(13-17-30)28-29-24-9-4-6-11-27(24)33-28;26-25(27,28)23(32)19-16-31(21-8-3-1-6-18(19)21)13-5-12-30-14-10-17(11-15-30)24-29-20-7-2-4-9-22(20)33-24;1-18(29)21-17-28(23-9-4-2-7-20(21)23)14-6-13-27-15-11-19(12-16-27)25-26-22-8-3-5-10-24(22)30-25/h3-6,8-11,19-21H,7,12-18H2,1-2H3;1-4,6-9,16-17H,5,10-15H2;2-5,7-10,17,19H,6,11-16H2,1H3.
What are the key properties of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 1348.78 g/mol, XLogP of 18.74, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 159698980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).