[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate

C19H22N4O4S2 — CID 55998662

IUPAC[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
SMILESCc1nc(CSCC(=O)OC(C)C(=O)Nc2sc3c(c2C#N)CCCCC3)no1
InChIInChI=1S/C19H22N4O4S2/c1-11(26-17(24)10-28-9-16-21-12(2)27-23-16)18(25)22-19-14(8-20)13-6-4-3-5-7-15(13)29-19/h11H,3-7,9-10H2,1-2H3,(H,22,25)
InChIKeyDHOYTAFEUOUAAS-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.38
Rot. Bonds7

About [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate

[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate (PubChem CID 55998662) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
PubChem CID55998662
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
SMILESCc1nc(CSCC(=O)OC(C)C(=O)Nc2sc3c(c2C#N)CCCCC3)no1
InChIInChI=1S/C19H22N4O4S2/c1-11(26-17(24)10-28-9-16-21-12(2)27-23-16)18(25)22-19-14(8-20)13-6-4-3-5-7-15(13)29-19/h11H,3-7,9-10H2,1-2H3,(H,22,25)
InChIKeyDHOYTAFEUOUAAS-UHFFFAOYSA-N
XLogP3.38
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449735
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate
CID 8890235
[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578520
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8573235
[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23999882
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-oxo-1-pyridinyl)acetate
CID 8987547
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55999288
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 55459760
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383050
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 16879806
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 8740810

Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate?
The IUPAC name of [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate (CID 55998662) is [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate.
What is the SMILES notation for [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate?
The canonical SMILES for [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate is Cc1nc(CSCC(=O)OC(C)C(=O)Nc2sc3c(c2C#N)CCCCC3)no1.
What is the InChIKey of [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate?
The InChIKey is DHOYTAFEUOUAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-11(26-17(24)10-28-9-16-21-12(2)27-23-16)18(25)22-19-14(8-20)13-6-4-3-5-7-15(13)29-19/h11H,3-7,9-10H2,1-2H3,(H,22,25).
What are the key properties of [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate?
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate has a molecular weight of 434.54 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate is sourced from PubChem (CID 55998662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).