N-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine

C35H31N3OS — CID 171594954

IUPACN-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine
SMILESc1ccc(COc2ccc3snc(NCc4ccc(N(Cc5ccccc5)Cc5ccccc5)cc4)c3c2)cc1
InChIInChI=1S/C35H31N3OS/c1-4-10-28(11-5-1)24-38(25-29-12-6-2-7-13-29)31-18-16-27(17-19-31)23-36-35-33-22-32(20-21-34(33)40-37-35)39-26-30-14-8-3-9-15-30/h1-22H,23-26H2,(H,36,37)
InChIKeyGFIQYBOORHHEMZ-UHFFFAOYSA-N
MW541.72 g/mol
LogP8.69
Rot. Bonds11

About N-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine

N-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine (PubChem CID 171594954) has the molecular formula C35H31N3OS and a molecular weight of 541.72 g/mol. Its IUPAC name is N-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine
PubChem CID171594954
Molecular FormulaC35H31N3OS
Molecular Weight541.72 g/mol
Exact Mass541.22
IUPAC NameN-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine
SMILESc1ccc(COc2ccc3snc(NCc4ccc(N(Cc5ccccc5)Cc5ccccc5)cc4)c3c2)cc1
InChIInChI=1S/C35H31N3OS/c1-4-10-28(11-5-1)24-38(25-29-12-6-2-7-13-29)31-18-16-27(17-19-31)23-36-35-33-22-32(20-21-34(33)40-37-35)39-26-30-14-8-3-9-15-30/h1-22H,23-26H2,(H,36,37)
InChIKeyGFIQYBOORHHEMZ-UHFFFAOYSA-N
XLogP8.69
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine
CID 171594897
5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine
CID 171594873
5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine
CID 171594861
4-(dibenzylamino)-6-phenylmethoxynaphthalene-1-carbaldehyde
CID 86595517
N-benzyl-3-phenylmethoxyaniline
CID 54801332
N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801667
N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 44622487
N-[(4-phenylmethoxyphenyl)methyl]thiophen-3-amine
CID 66350789
N-[(4-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801333
N-[(4-methoxyphenyl)methyl]-6-phenylmethoxynaphthalen-2-amine
CID 25139545
4-N,4-N-dibenzyl-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19136416
N-[(3-phenylmethoxyphenyl)methyl]pyridin-4-amine
CID 141029302

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine?
The IUPAC name of N-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine (CID 171594954) is N-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine is c1ccc(COc2ccc3snc(NCc4ccc(N(Cc5ccccc5)Cc5ccccc5)cc4)c3c2)cc1.
What is the InChIKey of N-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine?
The InChIKey is GFIQYBOORHHEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3OS/c1-4-10-28(11-5-1)24-38(25-29-12-6-2-7-13-29)31-18-16-27(17-19-31)23-36-35-33-22-32(20-21-34(33)40-37-35)39-26-30-14-8-3-9-15-30/h1-22H,23-26H2,(H,36,37).
What are the key properties of N-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine?
N-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine has a molecular weight of 541.72 g/mol, XLogP of 8.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine is sourced from PubChem (CID 171594954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).