6-methyl-N-pyridin-3-yl-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide

C22H25N3O3S — CID 155878538

IUPAC6-methyl-N-pyridin-3-yl-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide
SMILESCC1CN(C(=O)/C=C/c2cccs2)CCC12CCC(C(=O)Nc1cccnc1)O2
InChIInChI=1S/C22H25N3O3S/c1-16-15-25(20(26)7-6-18-5-3-13-29-18)12-10-22(16)9-8-19(28-22)21(27)24-17-4-2-11-23-14-17/h2-7,11,13-14,16,19H,8-10,12,15H2,1H3,(H,24,27)/b7-6+
InChIKeyISJMJQMEXSCJIX-VOTSOKGWSA-N
MW411.53 g/mol
LogP3.58
Rot. Bonds4

About 6-methyl-N-pyridin-3-yl-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide

6-methyl-N-pyridin-3-yl-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide (PubChem CID 155878538) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 6-methyl-N-pyridin-3-yl-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-pyridin-3-yl-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide
PubChem CID155878538
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name6-methyl-N-pyridin-3-yl-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide
SMILESCC1CN(C(=O)/C=C/c2cccs2)CCC12CCC(C(=O)Nc1cccnc1)O2
InChIInChI=1S/C22H25N3O3S/c1-16-15-25(20(26)7-6-18-5-3-13-29-18)12-10-22(16)9-8-19(28-22)21(27)24-17-4-2-11-23-14-17/h2-7,11,13-14,16,19H,8-10,12,15H2,1H3,(H,24,27)/b7-6+
InChIKeyISJMJQMEXSCJIX-VOTSOKGWSA-N
XLogP3.58
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-pyridin-3-yl-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide?
The IUPAC name of 6-methyl-N-pyridin-3-yl-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide (CID 155878538) is 6-methyl-N-pyridin-3-yl-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide.
What is the SMILES notation for 6-methyl-N-pyridin-3-yl-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide?
The canonical SMILES for 6-methyl-N-pyridin-3-yl-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide is CC1CN(C(=O)/C=C/c2cccs2)CCC12CCC(C(=O)Nc1cccnc1)O2.
What is the InChIKey of 6-methyl-N-pyridin-3-yl-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide?
The InChIKey is ISJMJQMEXSCJIX-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16-15-25(20(26)7-6-18-5-3-13-29-18)12-10-22(16)9-8-19(28-22)21(27)24-17-4-2-11-23-14-17/h2-7,11,13-14,16,19H,8-10,12,15H2,1H3,(H,24,27)/b7-6+.
What are the key properties of 6-methyl-N-pyridin-3-yl-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide?
6-methyl-N-pyridin-3-yl-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-pyridin-3-yl-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide is sourced from PubChem (CID 155878538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).