ethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate

C20H28N4O4S — CID 42173441

IUPACethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CCCSc2ccc(NC(=O)C3CC3)nn2)C1
InChIInChI=1S/C20H28N4O4S/c1-2-28-20(27)15-5-3-11-24(13-15)18(25)6-4-12-29-17-10-9-16(22-23-17)21-19(26)14-7-8-14/h9-10,14-15H,2-8,11-13H2,1H3,(H,21,22,26)/t15-/m0/s1
InChIKeyPBUNDSZZDFYLNO-HNNXBMFYSA-N
MW420.54 g/mol
LogP2.50
Rot. Bonds9

About ethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate

ethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate (PubChem CID 42173441) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is ethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate
PubChem CID42173441
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Nameethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CCCSc2ccc(NC(=O)C3CC3)nn2)C1
InChIInChI=1S/C20H28N4O4S/c1-2-28-20(27)15-5-3-11-24(13-15)18(25)6-4-12-29-17-10-9-16(22-23-17)21-19(26)14-7-8-14/h9-10,14-15H,2-8,11-13H2,1H3,(H,21,22,26)/t15-/m0/s1
InChIKeyPBUNDSZZDFYLNO-HNNXBMFYSA-N
XLogP2.50
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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ethyl 1-(6-benzamidohexanoyl)piperidine-3-carboxylate
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ethyl 1-[3-(cyclopropanecarbonylamino)benzoyl]piperidine-3-carboxylate
CID 47005233
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
ethyl (3S)-1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 115535618
ethyl 1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
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CID 78782505

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate (CID 42173441) is ethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CCCSc2ccc(NC(=O)C3CC3)nn2)C1.
What is the InChIKey of ethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate?
The InChIKey is PBUNDSZZDFYLNO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-2-28-20(27)15-5-3-11-24(13-15)18(25)6-4-12-29-17-10-9-16(22-23-17)21-19(26)14-7-8-14/h9-10,14-15H,2-8,11-13H2,1H3,(H,21,22,26)/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate has a molecular weight of 420.54 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42173441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).