4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

C22H19N3O2S — CID 91664349

IUPAC4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc2nc(NC(=O)c3ccc(C(N)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C22H19N3O2S/c1-27-17-11-12-18-19(13-17)28-22(24-18)25-21(26)16-9-7-15(8-10-16)20(23)14-5-3-2-4-6-14/h2-13,20H,23H2,1H3,(H,24,25,26)
InChIKeyBHOBUXPHKZSABC-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.61
Rot. Bonds5

About 4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 91664349) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID91664349
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc2nc(NC(=O)c3ccc(C(N)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C22H19N3O2S/c1-27-17-11-12-18-19(13-17)28-22(24-18)25-21(26)16-9-7-15(8-10-16)20(23)14-5-3-2-4-6-14/h2-13,20H,23H2,1H3,(H,24,25,26)
InChIKeyBHOBUXPHKZSABC-UHFFFAOYSA-N
XLogP4.61
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-Benzothiazol-2-YL)-4-methoxybenzamide
CID 675912
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
(1R,2R)-2-{[4-(3-fluoro-4-{[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino}phenyl)phenyl]carbonyl}cyclopentane-1-carboxylic acid
CID 11444140
US10251893, Cpd 6
CID 46926811
2-Hydroxy-N-(6-methoxy-benzothiazol-2-yl)-benzamide
CID 782771
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 3254649
N-(1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 669445
N-(1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 708625
N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 739344
2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 748071
4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 750191
N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 718830

Frequently Asked Questions

What is the IUPAC name of 4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 91664349) is 4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1ccc2nc(NC(=O)c3ccc(C(N)c4ccccc4)cc3)sc2c1.
What is the InChIKey of 4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is BHOBUXPHKZSABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-27-17-11-12-18-19(13-17)28-22(24-18)25-21(26)16-9-7-15(8-10-16)20(23)14-5-3-2-4-6-14/h2-13,20H,23H2,1H3,(H,24,25,26).
What are the key properties of 4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 389.48 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 91664349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).