N-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C40H38N8O4S3 — CID 88859698

IUPACN-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(COO)c(CCCOc3ccc4nc(N5CCN(c6ccccn6)CC5)sc4c3)s1)CC2
InChIInChI=1S/C40H38N8O4S3/c49-37(45-38-42-30-9-1-2-10-33(30)53-38)28-8-5-7-26-15-17-48(24-29(26)28)40-44-32(25-52-50)34(54-40)11-6-22-51-27-13-14-31-35(23-27)55-39(43-31)47-20-18-46(19-21-47)36-12-3-4-16-41-36/h1-5,7-10,12-14,16,23,50H,6,11,15,17-22,24-25H2,(H,42,45,49)
InChIKeyFCXMMUIDBLLHJR-UHFFFAOYSA-N
MW791.00 g/mol
LogP7.90
Rot. Bonds12

About N-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 88859698) has the molecular formula C40H38N8O4S3 and a molecular weight of 791.00 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID88859698
Molecular FormulaC40H38N8O4S3
Molecular Weight791.00 g/mol
Exact Mass790.22
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(COO)c(CCCOc3ccc4nc(N5CCN(c6ccccn6)CC5)sc4c3)s1)CC2
InChIInChI=1S/C40H38N8O4S3/c49-37(45-38-42-30-9-1-2-10-33(30)53-38)28-8-5-7-26-15-17-48(24-29(26)28)40-44-32(25-52-50)34(54-40)11-6-22-51-27-13-14-31-35(23-27)55-39(43-31)47-20-18-46(19-21-47)36-12-3-4-16-41-36/h1-5,7-10,12-14,16,23,50H,6,11,15,17-22,24-25H2,(H,42,45,49)
InChIKeyFCXMMUIDBLLHJR-UHFFFAOYSA-N
XLogP7.90
TPSA129.07 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.00
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 88859698) is N-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(COO)c(CCCOc3ccc4nc(N5CCN(c6ccccn6)CC5)sc4c3)s1)CC2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is FCXMMUIDBLLHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N8O4S3/c49-37(45-38-42-30-9-1-2-10-33(30)53-38)28-8-5-7-26-15-17-48(24-29(26)28)40-44-32(25-52-50)34(54-40)11-6-22-51-27-13-14-31-35(23-27)55-39(43-31)47-20-18-46(19-21-47)36-12-3-4-16-41-36/h1-5,7-10,12-14,16,23,50H,6,11,15,17-22,24-25H2,(H,42,45,49).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 791.00 g/mol, XLogP of 7.90, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 88859698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).