N'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine

C26H35N5O2S — CID 146420449

IUPACN'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine
SMILESCOc1ccc2nc(-c3ccc(N4CC(OC5CCN(CCNCCN)CC5)C4)cc3)sc2c1
InChIInChI=1S/C26H35N5O2S/c1-32-22-6-7-24-25(16-22)34-26(29-24)19-2-4-20(5-3-19)31-17-23(18-31)33-21-8-13-30(14-9-21)15-12-28-11-10-27/h2-7,16,21,23,28H,8-15,17-18,27H2,1H3
InChIKeyNSAGGQAQXGOFOA-UHFFFAOYSA-N
MW481.67 g/mol
LogP3.19
Rot. Bonds10

About N'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine

N'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine (PubChem CID 146420449) has the molecular formula C26H35N5O2S and a molecular weight of 481.67 g/mol. Its IUPAC name is N'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine
PubChem CID146420449
Molecular FormulaC26H35N5O2S
Molecular Weight481.67 g/mol
Exact Mass481.25
IUPAC NameN'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine
SMILESCOc1ccc2nc(-c3ccc(N4CC(OC5CCN(CCNCCN)CC5)C4)cc3)sc2c1
InChIInChI=1S/C26H35N5O2S/c1-32-22-6-7-24-25(16-22)34-26(29-24)19-2-4-20(5-3-19)31-17-23(18-31)33-21-8-13-30(14-9-21)15-12-28-11-10-27/h2-7,16,21,23,28H,8-15,17-18,27H2,1H3
InChIKeyNSAGGQAQXGOFOA-UHFFFAOYSA-N
XLogP3.19
TPSA75.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.67
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate
CID 146404562
2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[3-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione
CID 146420301
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681
2,6-dichloro-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 82830716
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]formamide
CID 57381913
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]cyclopropanecarboxamide
CID 57393591
6-methoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 11255311
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 22960185
2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 79518402
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 46845966

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine (CID 146420449) is N'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine is COc1ccc2nc(-c3ccc(N4CC(OC5CCN(CCNCCN)CC5)C4)cc3)sc2c1.
What is the InChIKey of N'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine?
The InChIKey is NSAGGQAQXGOFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2S/c1-32-22-6-7-24-25(16-22)34-26(29-24)19-2-4-20(5-3-19)31-17-23(18-31)33-21-8-13-30(14-9-21)15-12-28-11-10-27/h2-7,16,21,23,28H,8-15,17-18,27H2,1H3.
What are the key properties of N'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine?
N'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine has a molecular weight of 481.67 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 146420449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).