2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide

C22H25N3O3S2 — CID 41099105

IUPAC2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H25N3O3S2/c1-16(22-23-19-10-6-7-11-20(19)29-22)24(2)14-21(26)25(17-8-4-3-5-9-17)18-12-13-30(27,28)15-18/h3-11,16,18H,12-15H2,1-2H3/t16-,18-/m1/s1
InChIKeyOVNONBJEWCHLPN-SJLPKXTDSA-N
MW443.59 g/mol
LogP3.51
Rot. Bonds6

About 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide

2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (PubChem CID 41099105) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
PubChem CID41099105
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H25N3O3S2/c1-16(22-23-19-10-6-7-11-20(19)29-22)24(2)14-21(26)25(17-8-4-3-5-9-17)18-12-13-30(27,28)15-18/h3-11,16,18H,12-15H2,1-2H3/t16-,18-/m1/s1
InChIKeyOVNONBJEWCHLPN-SJLPKXTDSA-N
XLogP3.51
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40882731
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40882726
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 41167070
N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide
CID 40938567
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methoxyphenyl)methyl-methylamino]-N-phenylacetamide
CID 8793233
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30725926
2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8540396
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(cyclopentylcarbamoyl)acetamide
CID 9048067
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 46614350
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-methoxyacetate
CID 8015354
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]-1-morpholin-4-ylethanone
CID 9047276

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (CID 41099105) is 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is C[C@H](c1nc2ccccc2s1)N(C)CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The InChIKey is OVNONBJEWCHLPN-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-16(22-23-19-10-6-7-11-20(19)29-22)24(2)14-21(26)25(17-8-4-3-5-9-17)18-12-13-30(27,28)15-18/h3-11,16,18H,12-15H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide has a molecular weight of 443.59 g/mol, XLogP of 3.51, 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]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is sourced from PubChem (CID 41099105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).