trans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C21H24N2O3S — CID 9230381

IUPACtrans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C21H24N2O3S/c1-14-11-16(14)20(25)26-13-19(24)23(12-15-7-3-2-4-8-15)21-22-17-9-5-6-10-18(17)27-21/h2-4,7-8,14,16H,5-6,9-13H2,1H3/t14-,16-/m1/s1
InChIKeyMRMXJEIYXMDSKK-GDBMZVCRSA-N
MW384.50 g/mol
LogP3.75
Rot. Bonds6

About trans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 9230381) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is trans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID9230381
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Nametrans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C21H24N2O3S/c1-14-11-16(14)20(25)26-13-19(24)23(12-15-7-3-2-4-8-15)21-22-17-9-5-6-10-18(17)27-21/h2-4,7-8,14,16H,5-6,9-13H2,1H3/t14-,16-/m1/s1
InChIKeyMRMXJEIYXMDSKK-GDBMZVCRSA-N
XLogP3.75
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze trans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 31168714
ethyl 2-[benzyl-[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 31168711
[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886474
[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 18267186
[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] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24558594
1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8557237
[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate
CID 24600773
N-methyl-2-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 71295778
ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39963842
N-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 31484552
2-(2-methoxyphenoxy)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 52892901

Frequently Asked Questions

What is the IUPAC name of trans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 9230381) is trans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is C[C@@H]1C[C@H]1C(=O)OCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2.
What is the InChIKey of trans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is MRMXJEIYXMDSKK-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14-11-16(14)20(25)26-13-19(24)23(12-15-7-3-2-4-8-15)21-22-17-9-5-6-10-18(17)27-21/h2-4,7-8,14,16H,5-6,9-13H2,1H3/t14-,16-/m1/s1.
What are the key properties of trans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9230381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).