(2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide

C25H25N3O2S — CID 98493971

IUPAC(2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide
SMILESCOc1cccc(NC(=O)[C@@H](c2ccccc2)N(C)[C@H](C)c2nc3ccccc3s2)c1
InChIInChI=1S/C25H25N3O2S/c1-17(25-27-21-14-7-8-15-22(21)31-25)28(2)23(18-10-5-4-6-11-18)24(29)26-19-12-9-13-20(16-19)30-3/h4-17,23H,1-3H3,(H,26,29)/t17-,23-/m1/s1
InChIKeyHQRGVXJEBXMEEN-UZUQRXQVSA-N
MW431.56 g/mol
LogP5.68
Rot. Bonds7

About (2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide

(2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide (PubChem CID 98493971) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide
PubChem CID98493971
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name(2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide
SMILESCOc1cccc(NC(=O)[C@@H](c2ccccc2)N(C)[C@H](C)c2nc3ccccc3s2)c1
InChIInChI=1S/C25H25N3O2S/c1-17(25-27-21-14-7-8-15-22(21)31-25)28(2)23(18-10-5-4-6-11-18)24(29)26-19-12-9-13-20(16-19)30-3/h4-17,23H,1-3H3,(H,26,29)/t17-,23-/m1/s1
InChIKeyHQRGVXJEBXMEEN-UZUQRXQVSA-N
XLogP5.68
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047405
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 8802577
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide
CID 46452192
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 9047691
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-4-methoxy-N-methylbenzamide
CID 9469273
2-hydroxy-N-(3-methoxyphenyl)-2-phenylacetamide
CID 82132314
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylnaphthalene-2-carboxamide
CID 9406136
N-(3-acetamidophenyl)-2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]acetamide
CID 17432999
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 9406199
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9047521
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9390444

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide (CID 98493971) is (2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide is COc1cccc(NC(=O)[C@@H](c2ccccc2)N(C)[C@H](C)c2nc3ccccc3s2)c1.
What is the InChIKey of (2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide?
The InChIKey is HQRGVXJEBXMEEN-UZUQRXQVSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17(25-27-21-14-7-8-15-22(21)31-25)28(2)23(18-10-5-4-6-11-18)24(29)26-19-12-9-13-20(16-19)30-3/h4-17,23H,1-3H3,(H,26,29)/t17-,23-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide?
(2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide has a molecular weight of 431.56 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 98493971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).