(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide

C25H25N3OS — CID 8801958

IUPAC(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N(C)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C25H25N3OS/c1-17-13-14-18(2)21(15-17)27-25(29)24(19-9-5-4-6-10-19)28(3)16-23-26-20-11-7-8-12-22(20)30-23/h4-15,24H,16H2,1-3H3,(H,27,29)/t24-/m1/s1
InChIKeyJEFSZEUJEXBKEN-XMMPIXPASA-N
MW415.56 g/mol
LogP5.72
Rot. Bonds6

About (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide

(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide (PubChem CID 8801958) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
PubChem CID8801958
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N(C)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C25H25N3OS/c1-17-13-14-18(2)21(15-17)27-25(29)24(19-9-5-4-6-10-19)28(3)16-23-26-20-11-7-8-12-22(20)30-23/h4-15,24H,16H2,1-3H3,(H,27,29)/t24-/m1/s1
InChIKeyJEFSZEUJEXBKEN-XMMPIXPASA-N
XLogP5.72
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium
CID 8801957
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethyl-2-phenylacetamide
CID 8803612
(2R)-N-(2,5-dimethylphenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-phenylacetamide
CID 9434199
(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide
CID 8803422
(2R)-N-(2,5-dimethylphenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide
CID 9103359
5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)pentanamide
CID 40710369
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide
CID 55409063
2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 4882071
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide
CID 17491400
(2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide
CID 34902087
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9479461
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)propanamide
CID 17494260

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide (CID 8801958) is (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide is Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N(C)Cc2nc3ccccc3s2)c1.
What is the InChIKey of (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The InChIKey is JEFSZEUJEXBKEN-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25N3OS/c1-17-13-14-18(2)21(15-17)27-25(29)24(19-9-5-4-6-10-19)28(3)16-23-26-20-11-7-8-12-22(20)30-23/h4-15,24H,16H2,1-3H3,(H,27,29)/t24-/m1/s1.
What are the key properties of (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide has a molecular weight of 415.56 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide is sourced from PubChem (CID 8801958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).