1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone

C78H87N9O5S3 — CID 159525619

IUPAC1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone
SMILESCCC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12.COc1ccc2c(C(C)=O)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c2c1.COc1cccc2c(C(C)=O)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12
InChIInChI=1S/2C26H29N3O2S.C26H29N3OS/c1-18(30)21-17-29(25-20(21)7-5-9-23(25)31-2)14-6-13-28-15-11-19(12-16-28)26-27-22-8-3-4-10-24(22)32-26;1-18(30)22-17-29(24-16-20(31-2)8-9-21(22)24)13-5-12-28-14-10-19(11-15-28)26-27-23-6-3-4-7-25(23)32-26;1-2-24(30)21-18-29(23-10-5-3-8-20(21)23)15-7-14-28-16-12-19(13-17-28)26-27-22-9-4-6-11-25(22)31-26/h3-5,7-10,17,19H,6,11-16H2,1-2H3;3-4,6-9,16-17,19H,5,10-15H2,1-2H3;3-6,8-11,18-19H,2,7,12-17H2,1H3
InChIKeyMCIOKZNUBKSKPD-UHFFFAOYSA-N
MW1326.81 g/mol
LogP17.58
Rot. Bonds21

About 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone

1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone (PubChem CID 159525619) has the molecular formula C78H87N9O5S3 and a molecular weight of 1326.81 g/mol. Its IUPAC name is 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone
PubChem CID159525619
Molecular FormulaC78H87N9O5S3
Molecular Weight1326.81 g/mol
Exact Mass1325.60
IUPAC Name1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone
SMILESCCC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12.COc1ccc2c(C(C)=O)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c2c1.COc1cccc2c(C(C)=O)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12
InChIInChI=1S/2C26H29N3O2S.C26H29N3OS/c1-18(30)21-17-29(25-20(21)7-5-9-23(25)31-2)14-6-13-28-15-11-19(12-16-28)26-27-22-8-3-4-10-24(22)32-26;1-18(30)22-17-29(24-16-20(31-2)8-9-21(22)24)13-5-12-28-14-10-19(11-15-28)26-27-23-6-3-4-7-25(23)32-26;1-2-24(30)21-18-29(23-10-5-3-8-20(21)23)15-7-14-28-16-12-19(13-17-28)26-27-22-9-4-6-11-25(22)31-26/h3-5,7-10,17,19H,6,11-16H2,1-2H3;3-4,6-9,16-17,19H,5,10-15H2,1-2H3;3-6,8-11,18-19H,2,7,12-17H2,1H3
InChIKeyMCIOKZNUBKSKPD-UHFFFAOYSA-N
XLogP17.58
TPSA132.85 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001326.81
LogP ≤ 517.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone 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]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone?
The IUPAC name of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone (CID 159525619) is 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone?
The canonical SMILES for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone is CCC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12.COc1ccc2c(C(C)=O)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c2c1.COc1cccc2c(C(C)=O)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12.
What is the InChIKey of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone?
The InChIKey is MCIOKZNUBKSKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H29N3O2S.C26H29N3OS/c1-18(30)21-17-29(25-20(21)7-5-9-23(25)31-2)14-6-13-28-15-11-19(12-16-28)26-27-22-8-3-4-10-24(22)32-26;1-18(30)22-17-29(24-16-20(31-2)8-9-21(22)24)13-5-12-28-14-10-19(11-15-28)26-27-23-6-3-4-7-25(23)32-26;1-2-24(30)21-18-29(23-10-5-3-8-20(21)23)15-7-14-28-16-12-19(13-17-28)26-27-22-9-4-6-11-25(22)31-26/h3-5,7-10,17,19H,6,11-16H2,1-2H3;3-4,6-9,16-17,19H,5,10-15H2,1-2H3;3-6,8-11,18-19H,2,7,12-17H2,1H3.
What are the key properties of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone?
1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone has a molecular weight of 1326.81 g/mol, XLogP of 17.58, 21 rotatable bonds, 0 hydrogen bond donors, and 17 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]propan-1-one;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone is sourced from PubChem (CID 159525619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).