3-[[4-[[(S)-methylsulfinyl]methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide

C25H27N3O4S — CID 71544873

IUPAC3-[[4-[[(S)-methylsulfinyl]methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
SMILESC[S@](=O)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCOCC2)c2ccccc12
InChIInChI=1S/C25H27N3O4S/c1-33(31)16-18-8-9-21(20-6-3-2-5-19(18)20)24(29)28-22-7-4-12-26-23(22)25(30)27-15-17-10-13-32-14-11-17/h2-9,12,17H,10-11,13-16H2,1H3,(H,27,30)(H,28,29)/t33-/m0/s1
InChIKeyZOHCTKDFWBPLPP-XIFFEERXSA-N
MW465.58 g/mol
LogP3.52
Rot. Bonds7

About 3-[[4-[[(S)-methylsulfinyl]methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide

3-[[4-[[(S)-methylsulfinyl]methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide (PubChem CID 71544873) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[[4-[[(S)-methylsulfinyl]methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[4-[[(S)-methylsulfinyl]methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
PubChem CID71544873
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name3-[[4-[[(S)-methylsulfinyl]methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
SMILESC[S@](=O)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCOCC2)c2ccccc12
InChIInChI=1S/C25H27N3O4S/c1-33(31)16-18-8-9-21(20-6-3-2-5-19(18)20)24(29)28-22-7-4-12-26-23(22)25(30)27-15-17-10-13-32-14-11-17/h2-9,12,17H,10-11,13-16H2,1H3,(H,27,30)(H,28,29)/t33-/m0/s1
InChIKeyZOHCTKDFWBPLPP-XIFFEERXSA-N
XLogP3.52
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(S)-methylsulfinyl]methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of 3-[[4-[[(S)-methylsulfinyl]methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide (CID 71544873) is 3-[[4-[[(S)-methylsulfinyl]methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-[[4-[[(S)-methylsulfinyl]methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-[[4-[[(S)-methylsulfinyl]methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide is C[S@](=O)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCOCC2)c2ccccc12.
What is the InChIKey of 3-[[4-[[(S)-methylsulfinyl]methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
The InChIKey is ZOHCTKDFWBPLPP-XIFFEERXSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-33(31)16-18-8-9-21(20-6-3-2-5-19(18)20)24(29)28-22-7-4-12-26-23(22)25(30)27-15-17-10-13-32-14-11-17/h2-9,12,17H,10-11,13-16H2,1H3,(H,27,30)(H,28,29)/t33-/m0/s1.
What are the key properties of 3-[[4-[[(S)-methylsulfinyl]methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
3-[[4-[[(S)-methylsulfinyl]methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(S)-methylsulfinyl]methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 71544873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).