formic acid;4-methyl-5-[methyl-[1-(1-phenylethyl)piperidin-4-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide

C24H31N5O4S2 — CID 146421769

IUPACformic acid;4-methyl-5-[methyl-[1-(1-phenylethyl)piperidin-4-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cscn2)ncc1N(C)C1CCN(C(C)c2ccccc2)CC1.O=CO
InChIInChI=1S/C23H29N5O2S2.CH2O2/c1-17-13-23(32(29,30)26-22-15-31-16-25-22)24-14-21(17)27(3)20-9-11-28(12-10-20)18(2)19-7-5-4-6-8-19;2-1-3/h4-8,13-16,18,20,26H,9-12H2,1-3H3;1H,(H,2,3)
InChIKeyPDIKFVHFKFLQSG-UHFFFAOYSA-N
MW517.68 g/mol
LogP4.01
Rot. Bonds7

About formic acid;4-methyl-5-[methyl-[1-(1-phenylethyl)piperidin-4-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide

formic acid;4-methyl-5-[methyl-[1-(1-phenylethyl)piperidin-4-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide (PubChem CID 146421769) has the molecular formula C24H31N5O4S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is formic acid;4-methyl-5-[methyl-[1-(1-phenylethyl)piperidin-4-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide.

Molecular Properties

Compound Nameformic acid;4-methyl-5-[methyl-[1-(1-phenylethyl)piperidin-4-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide
PubChem CID146421769
Molecular FormulaC24H31N5O4S2
Molecular Weight517.68 g/mol
Exact Mass517.18
IUPAC Nameformic acid;4-methyl-5-[methyl-[1-(1-phenylethyl)piperidin-4-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cscn2)ncc1N(C)C1CCN(C(C)c2ccccc2)CC1.O=CO
InChIInChI=1S/C23H29N5O2S2.CH2O2/c1-17-13-23(32(29,30)26-22-15-31-16-25-22)24-14-21(17)27(3)20-9-11-28(12-10-20)18(2)19-7-5-4-6-8-19;2-1-3/h4-8,13-16,18,20,26H,9-12H2,1-3H3;1H,(H,2,3)
InChIKeyPDIKFVHFKFLQSG-UHFFFAOYSA-N
XLogP4.01
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;4-methyl-5-[methyl-[1-(1-phenylethyl)piperidin-4-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide?
The IUPAC name of formic acid;4-methyl-5-[methyl-[1-(1-phenylethyl)piperidin-4-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide (CID 146421769) is formic acid;4-methyl-5-[methyl-[1-(1-phenylethyl)piperidin-4-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide.
What is the SMILES notation for formic acid;4-methyl-5-[methyl-[1-(1-phenylethyl)piperidin-4-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide?
The canonical SMILES for formic acid;4-methyl-5-[methyl-[1-(1-phenylethyl)piperidin-4-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide is Cc1cc(S(=O)(=O)Nc2cscn2)ncc1N(C)C1CCN(C(C)c2ccccc2)CC1.O=CO.
What is the InChIKey of formic acid;4-methyl-5-[methyl-[1-(1-phenylethyl)piperidin-4-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide?
The InChIKey is PDIKFVHFKFLQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S2.CH2O2/c1-17-13-23(32(29,30)26-22-15-31-16-25-22)24-14-21(17)27(3)20-9-11-28(12-10-20)18(2)19-7-5-4-6-8-19;2-1-3/h4-8,13-16,18,20,26H,9-12H2,1-3H3;1H,(H,2,3).
What are the key properties of formic acid;4-methyl-5-[methyl-[1-(1-phenylethyl)piperidin-4-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide?
formic acid;4-methyl-5-[methyl-[1-(1-phenylethyl)piperidin-4-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide has a molecular weight of 517.68 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-methyl-5-[methyl-[1-(1-phenylethyl)piperidin-4-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide is sourced from PubChem (CID 146421769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).