[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C21H25N3O3S — CID 8913198

IUPAC[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)c1C
InChIInChI=1S/C21H25N3O3S/c1-6-24-13(2)11-16(14(24)3)21(26)27-12-19(25)23(5)15(4)20-22-17-9-7-8-10-18(17)28-20/h7-11,15H,6,12H2,1-5H3/t15-/m1/s1
InChIKeyIQGDZIVAUGFEMX-OAHLLOKOSA-N
MW399.52 g/mol
LogP4.11
Rot. Bonds6

About [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8913198) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8913198
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)c1C
InChIInChI=1S/C21H25N3O3S/c1-6-24-13(2)11-16(14(24)3)21(26)27-12-19(25)23(5)15(4)20-22-17-9-7-8-10-18(17)28-20/h7-11,15H,6,12H2,1-5H3/t15-/m1/s1
InChIKeyIQGDZIVAUGFEMX-OAHLLOKOSA-N
XLogP4.11
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 9417694
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511706
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8602522
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8637269
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride
CID 120594823
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-propoxyphenoxy)acetamide
CID 9468803
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 40918671

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 8913198) is [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCn1c(C)cc(C(=O)OCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)c1C.
What is the InChIKey of [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is IQGDZIVAUGFEMX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-6-24-13(2)11-16(14(24)3)21(26)27-12-19(25)23(5)15(4)20-22-17-9-7-8-10-18(17)28-20/h7-11,15H,6,12H2,1-5H3/t15-/m1/s1.
What are the key properties of [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 399.52 g/mol, XLogP of 4.11, 6 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]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8913198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).