N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide

C19H28N4O4S — CID 54640922

IUPACN-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide
SMILESO=C(C[C@@H]1C=C[C@@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1)Nc1nccs1
InChIInChI=1S/C19H28N4O4S/c24-13-16-15(21-17(25)6-10-23-8-2-1-3-9-23)5-4-14(27-16)12-18(26)22-19-20-7-11-28-19/h4-5,7,11,14-16,24H,1-3,6,8-10,12-13H2,(H,21,25)(H,20,22,26)/t14-,15+,16-/m0/s1
InChIKeyDDEXDZVSNNOFMF-XHSDSOJGSA-N
MW408.52 g/mol
LogP1.15
Rot. Bonds8

About N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide

N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide (PubChem CID 54640922) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide
PubChem CID54640922
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC NameN-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide
SMILESO=C(C[C@@H]1C=C[C@@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1)Nc1nccs1
InChIInChI=1S/C19H28N4O4S/c24-13-16-15(21-17(25)6-10-23-8-2-1-3-9-23)5-4-14(27-16)12-18(26)22-19-20-7-11-28-19/h4-5,7,11,14-16,24H,1-3,6,8-10,12-13H2,(H,21,25)(H,20,22,26)/t14-,15+,16-/m0/s1
InChIKeyDDEXDZVSNNOFMF-XHSDSOJGSA-N
XLogP1.15
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide (CID 54640922) is N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide is O=C(C[C@@H]1C=C[C@@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1)Nc1nccs1.
What is the InChIKey of N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide?
The InChIKey is DDEXDZVSNNOFMF-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H28N4O4S/c24-13-16-15(21-17(25)6-10-23-8-2-1-3-9-23)5-4-14(27-16)12-18(26)22-19-20-7-11-28-19/h4-5,7,11,14-16,24H,1-3,6,8-10,12-13H2,(H,21,25)(H,20,22,26)/t14-,15+,16-/m0/s1.
What are the key properties of N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide?
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide has a molecular weight of 408.52 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 54640922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).