1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-(thian-4-yl)quinolizine-3-carboxamide

C27H29N5O2S — CID 53238466

IUPAC1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-(thian-4-yl)quinolizine-3-carboxamide
SMILESN#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCSCC3)c(=O)n3ccccc23)CC1
InChIInChI=1S/C27H29N5O2S/c28-19-27(24-6-1-3-11-29-24)9-13-31(14-10-27)18-20-17-22(25(33)30-21-7-15-35-16-8-21)26(34)32-12-4-2-5-23(20)32/h1-6,11-12,17,21H,7-10,13-16,18H2,(H,30,33)
InChIKeyVYIAJFRXASNPLT-UHFFFAOYSA-N
MW487.63 g/mol
LogP3.38
Rot. Bonds5

About 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-(thian-4-yl)quinolizine-3-carboxamide

1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-(thian-4-yl)quinolizine-3-carboxamide (PubChem CID 53238466) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-(thian-4-yl)quinolizine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-(thian-4-yl)quinolizine-3-carboxamide
PubChem CID53238466
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-(thian-4-yl)quinolizine-3-carboxamide
SMILESN#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCSCC3)c(=O)n3ccccc23)CC1
InChIInChI=1S/C27H29N5O2S/c28-19-27(24-6-1-3-11-29-24)9-13-31(14-10-27)18-20-17-22(25(33)30-21-7-15-35-16-8-21)26(34)32-12-4-2-5-23(20)32/h1-6,11-12,17,21H,7-10,13-16,18H2,(H,30,33)
InChIKeyVYIAJFRXASNPLT-UHFFFAOYSA-N
XLogP3.38
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-(thian-4-yl)quinolizine-3-carboxamide?
The IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-(thian-4-yl)quinolizine-3-carboxamide (CID 53238466) is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-(thian-4-yl)quinolizine-3-carboxamide.
What is the SMILES notation for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-(thian-4-yl)quinolizine-3-carboxamide?
The canonical SMILES for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-(thian-4-yl)quinolizine-3-carboxamide is N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCSCC3)c(=O)n3ccccc23)CC1.
What is the InChIKey of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-(thian-4-yl)quinolizine-3-carboxamide?
The InChIKey is VYIAJFRXASNPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c28-19-27(24-6-1-3-11-29-24)9-13-31(14-10-27)18-20-17-22(25(33)30-21-7-15-35-16-8-21)26(34)32-12-4-2-5-23(20)32/h1-6,11-12,17,21H,7-10,13-16,18H2,(H,30,33).
What are the key properties of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-(thian-4-yl)quinolizine-3-carboxamide?
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-(thian-4-yl)quinolizine-3-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-(thian-4-yl)quinolizine-3-carboxamide is sourced from PubChem (CID 53238466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).