N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide

C20H22N4O2S2 — CID 9048856

IUPACN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C20H22N4O2S2/c1-13(20-23-15-8-4-6-10-17(15)28-20)24(2)11-19(26)22-14-7-3-5-9-16(14)27-12-18(21)25/h3-10,13H,11-12H2,1-2H3,(H2,21,25)(H,22,26)/t13-/m1/s1
InChIKeyKCRLIIAFEQOPFY-CYBMUJFWSA-N
MW414.56 g/mol
LogP3.51
Rot. Bonds8

About N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide (PubChem CID 9048856) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide
PubChem CID9048856
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C20H22N4O2S2/c1-13(20-23-15-8-4-6-10-17(15)28-20)24(2)11-19(26)22-14-7-3-5-9-16(14)27-12-18(21)25/h3-10,13H,11-12H2,1-2H3,(H2,21,25)(H,22,26)/t13-/m1/s1
InChIKeyKCRLIIAFEQOPFY-CYBMUJFWSA-N
XLogP3.51
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 9047383
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide
CID 9048691
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 9047863
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-(4-ethylphenyl)acetamide
CID 9047360
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8805123
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methylphenyl)acetamide
CID 9047412
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide
CID 9047967
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 9047691
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
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide
CID 9047334

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide (CID 9048856) is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide is C[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1ccccc1SCC(N)=O.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide?
The InChIKey is KCRLIIAFEQOPFY-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-13(20-23-15-8-4-6-10-17(15)28-20)24(2)11-19(26)22-14-7-3-5-9-16(14)27-12-18(21)25/h3-10,13H,11-12H2,1-2H3,(H2,21,25)(H,22,26)/t13-/m1/s1.
What are the key properties of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide?
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide has a molecular weight of 414.56 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide is sourced from PubChem (CID 9048856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).