2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide

C20H23N3OS — CID 9047360

IUPAC2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CN(C)[C@H](C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H23N3OS/c1-4-15-9-11-16(12-10-15)21-19(24)13-23(3)14(2)20-22-17-7-5-6-8-18(17)25-20/h5-12,14H,4,13H2,1-3H3,(H,21,24)/t14-/m1/s1
InChIKeyTUHHSMQSHWIPGW-CQSZACIVSA-N
MW353.49 g/mol
LogP4.49
Rot. Bonds6

About 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide

2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide (PubChem CID 9047360) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide
PubChem CID9047360
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CN(C)[C@H](C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H23N3OS/c1-4-15-9-11-16(12-10-15)21-19(24)13-23(3)14(2)20-22-17-7-5-6-8-18(17)25-20/h5-12,14H,4,13H2,1-3H3,(H,21,24)/t14-/m1/s1
InChIKeyTUHHSMQSHWIPGW-CQSZACIVSA-N
XLogP4.49
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-ethylphenyl)acetamide
CID 9047840
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 9047383
propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate
CID 9048163
propyl 4-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate
CID 9048161
N-(3-acetamidophenyl)-2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]acetamide
CID 17432999
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methylphenyl)acetamide
CID 9047412
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 9047691
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide
CID 9047334
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-bromophenyl)acetamide
CID 9047455
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-pentan-3-ylacetamide
CID 9047967
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 9047863

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide (CID 9047360) is 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CN(C)[C@H](C)c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide?
The InChIKey is TUHHSMQSHWIPGW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-4-15-9-11-16(12-10-15)21-19(24)13-23(3)14(2)20-22-17-7-5-6-8-18(17)25-20/h5-12,14H,4,13H2,1-3H3,(H,21,24)/t14-/m1/s1.
What are the key properties of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide?
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide has a molecular weight of 353.49 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 9047360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).