N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C39H38N6O4S2 — CID 88859686

IUPACN-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCN(C)CCOc1ccc(-c2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C=O)cc2)nc1
InChIInChI=1S/C39H38N6O4S2/c1-44(2)20-22-49-29-16-17-32(40-23-29)27-12-14-28(15-13-27)48-21-6-11-36-34(25-46)42-39(51-36)45-19-18-26-7-5-8-30(31(26)24-45)37(47)43-38-41-33-9-3-4-10-35(33)50-38/h3-5,7-10,12-17,23,25H,6,11,18-22,24H2,1-2H3,(H,41,43,47)
InChIKeyWPMCIIUFMFCPKE-UHFFFAOYSA-N
MW718.91 g/mol
LogP7.39
Rot. Bonds14

About N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 88859686) has the molecular formula C39H38N6O4S2 and a molecular weight of 718.91 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID88859686
Molecular FormulaC39H38N6O4S2
Molecular Weight718.91 g/mol
Exact Mass718.24
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCN(C)CCOc1ccc(-c2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C=O)cc2)nc1
InChIInChI=1S/C39H38N6O4S2/c1-44(2)20-22-49-29-16-17-32(40-23-29)27-12-14-28(15-13-27)48-21-6-11-36-34(25-46)42-39(51-36)45-19-18-26-7-5-8-30(31(26)24-45)37(47)43-38-41-33-9-3-4-10-35(33)50-38/h3-5,7-10,12-17,23,25H,6,11,18-22,24H2,1-2H3,(H,41,43,47)
InChIKeyWPMCIIUFMFCPKE-UHFFFAOYSA-N
XLogP7.39
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.91
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 88859686) is N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-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-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is CN(C)CCOc1ccc(-c2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C=O)cc2)nc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is WPMCIIUFMFCPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O4S2/c1-44(2)20-22-49-29-16-17-32(40-23-29)27-12-14-28(15-13-27)48-21-6-11-36-34(25-46)42-39(51-36)45-19-18-26-7-5-8-30(31(26)24-45)37(47)43-38-41-33-9-3-4-10-35(33)50-38/h3-5,7-10,12-17,23,25H,6,11,18-22,24H2,1-2H3,(H,41,43,47).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 718.91 g/mol, XLogP of 7.39, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 88859686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).