(2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide

C23H27N3O2S — CID 42429855

IUPAC(2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)/C=C/c1cccs1)CC2
InChIInChI=1S/C23H27N3O2S/c27-21(6-5-19-4-2-16-29-19)26-14-9-23(10-15-26)17-20(23)22(28)25-11-1-3-18-7-12-24-13-8-18/h2,4-8,12-13,16,20H,1,3,9-11,14-15,17H2,(H,25,28)/b6-5+/t20-/m1/s1
InChIKeyLAZZFUKLQNNVID-RRFGBZISSA-N
MW409.56 g/mol
LogP3.53
Rot. Bonds7

About (2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42429855) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is (2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID42429855
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name(2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)/C=C/c1cccs1)CC2
InChIInChI=1S/C23H27N3O2S/c27-21(6-5-19-4-2-16-29-19)26-14-9-23(10-15-26)17-20(23)22(28)25-11-1-3-18-7-12-24-13-8-18/h2,4-8,12-13,16,20H,1,3,9-11,14-15,17H2,(H,25,28)/b6-5+/t20-/m1/s1
InChIKeyLAZZFUKLQNNVID-RRFGBZISSA-N
XLogP3.53
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-pyridin-4-ylpropyl)-6-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465408
N-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126465502
(2R)-N-(2-phenylethyl)-6-[(E)-3-phenylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42501832
6-(1-phenylcyclohexanecarbonyl)-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45214381
6-(2,3-dihydro-1H-inden-2-yl)-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126463337
(2R)-6-(3-phenoxypropanoyl)-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42272774
(2R)-6-[4-(4-fluorophenyl)benzoyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26282918
(2R)-6-(4-pyrazol-1-ylbenzoyl)-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42480930
(E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 47035127
6-(3-prop-2-enoxybenzoyl)-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45182350
6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45199739
(2R)-6-(9-methylcarbazole-3-carbonyl)-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42166274

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 42429855) is (2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide is O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)/C=C/c1cccs1)CC2.
What is the InChIKey of (2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is LAZZFUKLQNNVID-RRFGBZISSA-N. The full InChI is InChI=1S/C23H27N3O2S/c27-21(6-5-19-4-2-16-29-19)26-14-9-23(10-15-26)17-20(23)22(28)25-11-1-3-18-7-12-24-13-8-18/h2,4-8,12-13,16,20H,1,3,9-11,14-15,17H2,(H,25,28)/b6-5+/t20-/m1/s1.
What are the key properties of (2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42429855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).