N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide

C23H29N3O3S — CID 8694720

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
SMILESCCOc1ccc(CN(C)CC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C23H29N3O3S/c1-6-29-19-12-11-17(13-20(19)28-5)14-25(3)15-22(27)26(4)16(2)23-24-18-9-7-8-10-21(18)30-23/h7-13,16H,6,14-15H2,1-5H3/t16-/m0/s1
InChIKeyLPSBATQQBUTFLG-INIZCTEOSA-N
MW427.57 g/mol
LogP4.36
Rot. Bonds9

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide (PubChem CID 8694720) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
PubChem CID8694720
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
SMILESCCOc1ccc(CN(C)CC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C23H29N3O3S/c1-6-29-19-12-11-17(13-20(19)28-5)14-25(3)15-22(27)26(4)16(2)23-24-18-9-7-8-10-21(18)30-23/h7-13,16H,6,14-15H2,1-5H3/t16-/m0/s1
InChIKeyLPSBATQQBUTFLG-INIZCTEOSA-N
XLogP4.36
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 9468713
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide
CID 9468770
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 8820324
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-propoxyphenoxy)acetamide
CID 9468803
2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine
CID 83976271
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 8805045
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide
CID 8770767
2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 8798523
(1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine
CID 9048224
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 8786544
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 17487018

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide (CID 8694720) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide is CCOc1ccc(CN(C)CC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1OC.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide?
The InChIKey is LPSBATQQBUTFLG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-6-29-19-12-11-17(13-20(19)28-5)14-25(3)15-22(27)26(4)16(2)23-24-18-9-7-8-10-21(18)30-23/h7-13,16H,6,14-15H2,1-5H3/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide has a molecular weight of 427.57 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 8694720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).