[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

C16H21N5O3S — CID 98764714

IUPAC[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1sccc1-n1cnnn1
InChIInChI=1S/C16H21N5O3S/c1-10-4-3-5-12(11(10)2)18-14(22)8-24-16(23)15-13(6-7-25-15)21-9-17-19-20-21/h6-7,9-12H,3-5,8H2,1-2H3,(H,18,22)/t10-,11+,12-/m1/s1
InChIKeyBPJVWQUSLTUVDH-GRYCIOLGSA-N
MW363.44 g/mol
LogP1.82
Rot. Bonds5

About [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (PubChem CID 98764714) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
PubChem CID98764714
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1sccc1-n1cnnn1
InChIInChI=1S/C16H21N5O3S/c1-10-4-3-5-12(11(10)2)18-14(22)8-24-16(23)15-13(6-7-25-15)21-9-17-19-20-21/h6-7,9-12H,3-5,8H2,1-2H3,(H,18,22)/t10-,11+,12-/m1/s1
InChIKeyBPJVWQUSLTUVDH-GRYCIOLGSA-N
XLogP1.82
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate with MolForge

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Related Compounds

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535920
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 11907165
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 11907720
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 6599986
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 11941095
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2580340
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382094
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylbenzoate
CID 3324538
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382092
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 51724214

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (CID 98764714) is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The canonical SMILES for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1sccc1-n1cnnn1.
What is the InChIKey of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The InChIKey is BPJVWQUSLTUVDH-GRYCIOLGSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-10-4-3-5-12(11(10)2)18-14(22)8-24-16(23)15-13(6-7-25-15)21-9-17-19-20-21/h6-7,9-12H,3-5,8H2,1-2H3,(H,18,22)/t10-,11+,12-/m1/s1.
What are the key properties of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 98764714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).