[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate

C24H25N3O3S — CID 18267186

IUPAC[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C24H25N3O3S/c1-25-19-12-6-5-11-18(19)23(29)30-16-22(28)27(15-17-9-3-2-4-10-17)24-26-20-13-7-8-14-21(20)31-24/h2-6,9-12,25H,7-8,13-16H2,1H3
InChIKeyUPXISUIIEJRYRB-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.45
Rot. Bonds7

About [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate

[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate (PubChem CID 18267186) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
PubChem CID18267186
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C24H25N3O3S/c1-25-19-12-6-5-11-18(19)23(29)30-16-22(28)27(15-17-9-3-2-4-10-17)24-26-20-13-7-8-14-21(20)31-24/h2-6,9-12,25H,7-8,13-16H2,1H3
InChIKeyUPXISUIIEJRYRB-UHFFFAOYSA-N
XLogP4.45
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate with MolForge

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Related Compounds

[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886474
trans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230381
[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24558594
[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531367
[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate
CID 24600773
1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8557237
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953704
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 18080618
ethyl 2-[benzyl-[2-(2-fluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2511357
N-methyl-2-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 71295778
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671181
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289386

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate?
The IUPAC name of [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate (CID 18267186) is [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate.
What is the SMILES notation for [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate?
The canonical SMILES for [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2.
What is the InChIKey of [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate?
The InChIKey is UPXISUIIEJRYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-25-19-12-6-5-11-18(19)23(29)30-16-22(28)27(15-17-9-3-2-4-10-17)24-26-20-13-7-8-14-21(20)31-24/h2-6,9-12,25H,7-8,13-16H2,1H3.
What are the key properties of [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate?
[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate has a molecular weight of 435.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate is sourced from PubChem (CID 18267186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).