1'-methylsulfonyl-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one

C25H29N5O4S2 — CID 86297248

IUPAC1'-methylsulfonyl-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
SMILESCS(=O)(=O)N1CCC2(CC1)Cc1cc(/C=C/C(=O)N3CC=C(Cc4nccs4)CC3)cnc1NC2=O
InChIInChI=1S/C25H29N5O4S2/c1-36(33,34)30-11-6-25(7-12-30)16-20-14-19(17-27-23(20)28-24(25)32)2-3-22(31)29-9-4-18(5-10-29)15-21-26-8-13-35-21/h2-4,8,13-14,17H,5-7,9-12,15-16H2,1H3,(H,27,28,32)/b3-2+
InChIKeyMFYUZWOOTAUWSF-NSCUHMNNSA-N
MW527.67 g/mol
LogP2.49
Rot. Bonds5

About 1'-methylsulfonyl-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one

1'-methylsulfonyl-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one (PubChem CID 86297248) has the molecular formula C25H29N5O4S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 1'-methylsulfonyl-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-methylsulfonyl-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
PubChem CID86297248
Molecular FormulaC25H29N5O4S2
Molecular Weight527.67 g/mol
Exact Mass527.17
IUPAC Name1'-methylsulfonyl-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
SMILESCS(=O)(=O)N1CCC2(CC1)Cc1cc(/C=C/C(=O)N3CC=C(Cc4nccs4)CC3)cnc1NC2=O
InChIInChI=1S/C25H29N5O4S2/c1-36(33,34)30-11-6-25(7-12-30)16-20-14-19(17-27-23(20)28-24(25)32)2-3-22(31)29-9-4-18(5-10-29)15-21-26-8-13-35-21/h2-4,8,13-14,17H,5-7,9-12,15-16H2,1H3,(H,27,28,32)/b3-2+
InChIKeyMFYUZWOOTAUWSF-NSCUHMNNSA-N
XLogP2.49
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-methylsulfonyl-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
The IUPAC name of 1'-methylsulfonyl-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one (CID 86297248) is 1'-methylsulfonyl-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-methylsulfonyl-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-methylsulfonyl-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one is CS(=O)(=O)N1CCC2(CC1)Cc1cc(/C=C/C(=O)N3CC=C(Cc4nccs4)CC3)cnc1NC2=O.
What is the InChIKey of 1'-methylsulfonyl-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
The InChIKey is MFYUZWOOTAUWSF-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H29N5O4S2/c1-36(33,34)30-11-6-25(7-12-30)16-20-14-19(17-27-23(20)28-24(25)32)2-3-22(31)29-9-4-18(5-10-29)15-21-26-8-13-35-21/h2-4,8,13-14,17H,5-7,9-12,15-16H2,1H3,(H,27,28,32)/b3-2+.
What are the key properties of 1'-methylsulfonyl-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
1'-methylsulfonyl-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one has a molecular weight of 527.67 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methylsulfonyl-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one is sourced from PubChem (CID 86297248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).