2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide

C23H29N3O3S — CID 8805045

IUPAC2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
SMILESCOc1cc(C)c(CN(C)C(=O)CN(C)[C@H](C)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C23H29N3O3S/c1-15-11-19(28-5)20(29-6)12-17(15)13-26(4)22(27)14-25(3)16(2)23-24-18-9-7-8-10-21(18)30-23/h7-12,16H,13-14H2,1-6H3/t16-/m1/s1
InChIKeyUTYGORVZJHVEHP-MRXNPFEDSA-N
MW427.57 g/mol
LogP4.27
Rot. Bonds8

About 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide

2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide (PubChem CID 8805045) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
PubChem CID8805045
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
SMILESCOc1cc(C)c(CN(C)C(=O)CN(C)[C@H](C)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C23H29N3O3S/c1-15-11-19(28-5)20(29-6)12-17(15)13-26(4)22(27)14-25(3)16(2)23-24-18-9-7-8-10-21(18)30-23/h7-12,16H,13-14H2,1-6H3/t16-/m1/s1
InChIKeyUTYGORVZJHVEHP-MRXNPFEDSA-N
XLogP4.27
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 9047691
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
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]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 8694720
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9047521
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9047764
methyl 3-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-4-methylbenzoate
CID 9048110
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 8820324
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8602522
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 8786544

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide (CID 8805045) is 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide is COc1cc(C)c(CN(C)C(=O)CN(C)[C@H](C)c2nc3ccccc3s2)cc1OC.
What is the InChIKey of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide?
The InChIKey is UTYGORVZJHVEHP-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-15-11-19(28-5)20(29-6)12-17(15)13-26(4)22(27)14-25(3)16(2)23-24-18-9-7-8-10-21(18)30-23/h7-12,16H,13-14H2,1-6H3/t16-/m1/s1.
What are the key properties of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide?
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide has a molecular weight of 427.57 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 8805045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).