formic acid;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C21H33N5O5S — CID 171709176

IUPACformic acid;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1nnsc1C(=O)N1CC[C@@H](O)[C@@H](C(=O)N2CCC(N3CCCCC3)CC2)C1.O=CO
InChIInChI=1S/C20H31N5O3S.CH2O2/c1-14-18(29-22-21-14)20(28)25-12-7-17(26)16(13-25)19(27)24-10-5-15(6-11-24)23-8-3-2-4-9-23;2-1-3/h15-17,26H,2-13H2,1H3;1H,(H,2,3)/t16-,17+;/m0./s1
InChIKeyVUYFXDKHEYMMLW-MCJVGQIASA-N
MW467.59 g/mol
LogP0.85
Rot. Bonds3

About formic acid;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

formic acid;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 171709176) has the molecular formula C21H33N5O5S and a molecular weight of 467.59 g/mol. Its IUPAC name is formic acid;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Nameformic acid;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID171709176
Molecular FormulaC21H33N5O5S
Molecular Weight467.59 g/mol
Exact Mass467.22
IUPAC Nameformic acid;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1nnsc1C(=O)N1CC[C@@H](O)[C@@H](C(=O)N2CCC(N3CCCCC3)CC2)C1.O=CO
InChIInChI=1S/C20H31N5O3S.CH2O2/c1-14-18(29-22-21-14)20(28)25-12-7-17(26)16(13-25)19(27)24-10-5-15(6-11-24)23-8-3-2-4-9-23;2-1-3/h15-17,26H,2-13H2,1H3;1H,(H,2,3)/t16-,17+;/m0./s1
InChIKeyVUYFXDKHEYMMLW-MCJVGQIASA-N
XLogP0.85
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 50.85
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;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of formic acid;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 171709176) is formic acid;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for formic acid;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for formic acid;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is Cc1nnsc1C(=O)N1CC[C@@H](O)[C@@H](C(=O)N2CCC(N3CCCCC3)CC2)C1.O=CO.
What is the InChIKey of formic acid;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is VUYFXDKHEYMMLW-MCJVGQIASA-N. The full InChI is InChI=1S/C20H31N5O3S.CH2O2/c1-14-18(29-22-21-14)20(28)25-12-7-17(26)16(13-25)19(27)24-10-5-15(6-11-24)23-8-3-2-4-9-23;2-1-3/h15-17,26H,2-13H2,1H3;1H,(H,2,3)/t16-,17+;/m0./s1.
What are the key properties of formic acid;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
formic acid;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 467.59 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 171709176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).