methyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

C16H22N2O3S — CID 124728408

IUPACmethyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCc1nc(CC(=O)N[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)OC)cs1
InChIInChI=1S/C16H22N2O3S/c1-3-13-17-11(8-22-13)7-12(19)18-15-10-5-4-9(6-10)14(15)16(20)21-2/h8-10,14-15H,3-7H2,1-2H3,(H,18,19)/t9-,10-,14+,15+/m0/s1
InChIKeyDKRIGCREJPMUSM-NBLIUIFLSA-N
MW322.43 g/mol
LogP1.95
Rot. Bonds5

About methyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 124728408) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID124728408
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Namemethyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCc1nc(CC(=O)N[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)OC)cs1
InChIInChI=1S/C16H22N2O3S/c1-3-13-17-11(8-22-13)7-12(19)18-15-10-5-4-9(6-10)14(15)16(20)21-2/h8-10,14-15H,3-7H2,1-2H3,(H,18,19)/t9-,10-,14+,15+/m0/s1
InChIKeyDKRIGCREJPMUSM-NBLIUIFLSA-N
XLogP1.95
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

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2-(2-ethyl-1,3-thiazol-4-yl)-N-(2-methylpiperidin-4-yl)acetamide;dihydrochloride
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methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate
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methyl (2R,6R)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-methylmorpholine-2-carboxylate
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2-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
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2-(2-ethyl-1,3-thiazol-4-yl)-N-(1-hydroxybutan-2-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 124728408) is methyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is CCc1nc(CC(=O)N[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)OC)cs1.
What is the InChIKey of methyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DKRIGCREJPMUSM-NBLIUIFLSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-3-13-17-11(8-22-13)7-12(19)18-15-10-5-4-9(6-10)14(15)16(20)21-2/h8-10,14-15H,3-7H2,1-2H3,(H,18,19)/t9-,10-,14+,15+/m0/s1.
What are the key properties of methyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 124728408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).