[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate

C23H29N3O4S — CID 55424230

IUPAC[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C23H29N3O4S/c1-14(30-23(29)16-9-11-26(12-10-16)22(28)15-7-8-15)20(27)25-21-18(13-24)17-5-3-2-4-6-19(17)31-21/h14-16H,2-12H2,1H3,(H,25,27)
InChIKeyLREXUEIUDOPFFQ-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.41
Rot. Bonds5

About [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate

[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate (PubChem CID 55424230) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 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] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
PubChem CID55424230
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C23H29N3O4S/c1-14(30-23(29)16-9-11-26(12-10-16)22(28)15-7-8-15)20(27)25-21-18(13-24)17-5-3-2-4-6-19(17)31-21/h14-16H,2-12H2,1H3,(H,25,27)
InChIKeyLREXUEIUDOPFFQ-UHFFFAOYSA-N
XLogP3.41
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate with MolForge

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Related Compounds

[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8948073
[(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
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
[(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
[(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] 1-methylpyrrole-2-carboxylate
CID 8740810
[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23999882
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(3-methylpiperidin-1-yl)propanamide
CID 24506599
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate
CID 55423234

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] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
The IUPAC name of [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate (CID 55424230) is [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate.
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] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
The canonical SMILES for [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate is CC(OC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2.
What is the InChIKey of [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
The InChIKey is LREXUEIUDOPFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-14(30-23(29)16-9-11-26(12-10-16)22(28)15-7-8-15)20(27)25-21-18(13-24)17-5-3-2-4-6-19(17)31-21/h14-16H,2-12H2,1H3,(H,25,27).
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] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 55424230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).