N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride

C25H26ClN3O2S — CID 22283213

IUPACN-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride
SMILESCCCNCc1ccc(C(=O)Nc2nc3c(OC)ccc(-c4ccccc4)c3s2)cc1.Cl
InChIInChI=1S/C25H25N3O2S.ClH/c1-3-15-26-16-17-9-11-19(12-10-17)24(29)28-25-27-22-21(30-2)14-13-20(23(22)31-25)18-7-5-4-6-8-18;/h4-14,26H,3,15-16H2,1-2H3,(H,27,28,29);1H
InChIKeyDHMWNSMOPIVPDN-UHFFFAOYSA-N
MW468.02 g/mol
LogP6.15
Rot. Bonds8

About N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride

N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride (PubChem CID 22283213) has the molecular formula C25H26ClN3O2S and a molecular weight of 468.02 g/mol. Its IUPAC name is N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride
PubChem CID22283213
Molecular FormulaC25H26ClN3O2S
Molecular Weight468.02 g/mol
Exact Mass467.14
IUPAC NameN-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride
SMILESCCCNCc1ccc(C(=O)Nc2nc3c(OC)ccc(-c4ccccc4)c3s2)cc1.Cl
InChIInChI=1S/C25H25N3O2S.ClH/c1-3-15-26-16-17-9-11-19(12-10-17)24(29)28-25-27-22-21(30-2)14-13-20(23(22)31-25)18-7-5-4-6-8-18;/h4-14,26H,3,15-16H2,1-2H3,(H,27,28,29);1H
InChIKeyDHMWNSMOPIVPDN-UHFFFAOYSA-N
XLogP6.15
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride?
The IUPAC name of N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride (CID 22283213) is N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride.
What is the SMILES notation for N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride?
The canonical SMILES for N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride is CCCNCc1ccc(C(=O)Nc2nc3c(OC)ccc(-c4ccccc4)c3s2)cc1.Cl.
What is the InChIKey of N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride?
The InChIKey is DHMWNSMOPIVPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S.ClH/c1-3-15-26-16-17-9-11-19(12-10-17)24(29)28-25-27-22-21(30-2)14-13-20(23(22)31-25)18-7-5-4-6-8-18;/h4-14,26H,3,15-16H2,1-2H3,(H,27,28,29);1H.
What are the key properties of N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride?
N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride has a molecular weight of 468.02 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride is sourced from PubChem (CID 22283213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).