[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate

C19H21N3O3S — CID 18170091

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCC(OC(=O)c1sccc1-n1cccc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C19H21N3O3S/c1-14(17(23)21-19(13-20)8-3-2-4-9-19)25-18(24)16-15(7-12-26-16)22-10-5-6-11-22/h5-7,10-12,14H,2-4,8-9H2,1H3,(H,21,23)
InChIKeyWRECQOBHUDPBTF-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.43
Rot. Bonds5

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate (PubChem CID 18170091) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate
PubChem CID18170091
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCC(OC(=O)c1sccc1-n1cccc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C19H21N3O3S/c1-14(17(23)21-19(13-20)8-3-2-4-9-19)25-18(24)16-15(7-12-26-16)22-10-5-6-11-22/h5-7,10-12,14H,2-4,8-9H2,1H3,(H,21,23)
InChIKeyWRECQOBHUDPBTF-UHFFFAOYSA-N
XLogP3.43
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814385
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837951
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789501
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814882
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508382
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524931
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708865
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708866
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193429
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725085
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7812266

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate (CID 18170091) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate is CC(OC(=O)c1sccc1-n1cccc1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The InChIKey is WRECQOBHUDPBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-14(17(23)21-19(13-20)8-3-2-4-9-19)25-18(24)16-15(7-12-26-16)22-10-5-6-11-22/h5-7,10-12,14H,2-4,8-9H2,1H3,(H,21,23).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 18170091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).