3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide

C50H54N6O9S2 — CID 161306427

IUPAC3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(S(C)(=O)=O)nc2C(=O)NCC2CCOCC2)c2ccccc12.Cc1ccc(C(=O)Nc2ccc(S(C)=O)nc2C(=O)NCC2CCOCC2)c2ccccc12
InChIInChI=1S/C25H27N3O5S.C25H27N3O4S/c1-16-7-8-20(19-6-4-3-5-18(16)19)24(29)27-21-9-10-22(34(2,31)32)28-23(21)25(30)26-15-17-11-13-33-14-12-17;1-16-7-8-20(19-6-4-3-5-18(16)19)24(29)27-21-9-10-22(33(2)31)28-23(21)25(30)26-15-17-11-13-32-14-12-17/h3-10,17H,11-15H2,1-2H3,(H,26,30)(H,27,29);3-10,17H,11-15H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyVIHOVXJRNPUETQ-UHFFFAOYSA-N
MW947.15 g/mol
LogP7.04
Rot. Bonds12

About 3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide

3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide (PubChem CID 161306427) has the molecular formula C50H54N6O9S2 and a molecular weight of 947.15 g/mol. Its IUPAC name is 3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
PubChem CID161306427
Molecular FormulaC50H54N6O9S2
Molecular Weight947.15 g/mol
Exact Mass946.34
IUPAC Name3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(S(C)(=O)=O)nc2C(=O)NCC2CCOCC2)c2ccccc12.Cc1ccc(C(=O)Nc2ccc(S(C)=O)nc2C(=O)NCC2CCOCC2)c2ccccc12
InChIInChI=1S/C25H27N3O5S.C25H27N3O4S/c1-16-7-8-20(19-6-4-3-5-18(16)19)24(29)27-21-9-10-22(34(2,31)32)28-23(21)25(30)26-15-17-11-13-33-14-12-17;1-16-7-8-20(19-6-4-3-5-18(16)19)24(29)27-21-9-10-22(33(2)31)28-23(21)25(30)26-15-17-11-13-32-14-12-17/h3-10,17H,11-15H2,1-2H3,(H,26,30)(H,27,29);3-10,17H,11-15H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyVIHOVXJRNPUETQ-UHFFFAOYSA-N
XLogP7.04
TPSA211.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.15
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of 3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide (CID 161306427) is 3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide is Cc1ccc(C(=O)Nc2ccc(S(C)(=O)=O)nc2C(=O)NCC2CCOCC2)c2ccccc12.Cc1ccc(C(=O)Nc2ccc(S(C)=O)nc2C(=O)NCC2CCOCC2)c2ccccc12.
What is the InChIKey of 3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
The InChIKey is VIHOVXJRNPUETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S.C25H27N3O4S/c1-16-7-8-20(19-6-4-3-5-18(16)19)24(29)27-21-9-10-22(34(2,31)32)28-23(21)25(30)26-15-17-11-13-33-14-12-17;1-16-7-8-20(19-6-4-3-5-18(16)19)24(29)27-21-9-10-22(33(2)31)28-23(21)25(30)26-15-17-11-13-32-14-12-17/h3-10,17H,11-15H2,1-2H3,(H,26,30)(H,27,29);3-10,17H,11-15H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of 3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide has a molecular weight of 947.15 g/mol, XLogP of 7.04, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 161306427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).