azane;4-(oxan-4-ylamino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate

C17H26N4O4S — CID 162307433

IUPACazane;4-(oxan-4-ylamino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate
SMILESN.O.O.[H]/N=C(\c1ccc(S)cc1)c1c(NC2CCOCC2)cc[nH]c1=O
InChIInChI=1S/C17H19N3O2S.H3N.2H2O/c18-16(11-1-3-13(23)4-2-11)15-14(5-8-19-17(15)21)20-12-6-9-22-10-7-12;;;/h1-5,8,12,18,23H,6-7,9-10H2,(H2,19,20,21);1H3;2*1H2/b18-16+;;;
InChIKeyOVASGDNVSMVKAE-OFBWAKGQSA-N
MW382.49 g/mol
LogP1.18
Rot. Bonds4

About azane;4-(oxan-4-ylamino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate

azane;4-(oxan-4-ylamino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate (PubChem CID 162307433) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is azane;4-(oxan-4-ylamino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate.

Molecular Properties

Compound Nameazane;4-(oxan-4-ylamino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate
PubChem CID162307433
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Nameazane;4-(oxan-4-ylamino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate
SMILESN.O.O.[H]/N=C(\c1ccc(S)cc1)c1c(NC2CCOCC2)cc[nH]c1=O
InChIInChI=1S/C17H19N3O2S.H3N.2H2O/c18-16(11-1-3-13(23)4-2-11)15-14(5-8-19-17(15)21)20-12-6-9-22-10-7-12;;;/h1-5,8,12,18,23H,6-7,9-10H2,(H2,19,20,21);1H3;2*1H2/b18-16+;;;
InChIKeyOVASGDNVSMVKAE-OFBWAKGQSA-N
XLogP1.18
TPSA175.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;4-(oxan-4-ylamino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate?
The IUPAC name of azane;4-(oxan-4-ylamino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate (CID 162307433) is azane;4-(oxan-4-ylamino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate.
What is the SMILES notation for azane;4-(oxan-4-ylamino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate?
The canonical SMILES for azane;4-(oxan-4-ylamino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate is N.O.O.[H]/N=C(\c1ccc(S)cc1)c1c(NC2CCOCC2)cc[nH]c1=O.
What is the InChIKey of azane;4-(oxan-4-ylamino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate?
The InChIKey is OVASGDNVSMVKAE-OFBWAKGQSA-N. The full InChI is InChI=1S/C17H19N3O2S.H3N.2H2O/c18-16(11-1-3-13(23)4-2-11)15-14(5-8-19-17(15)21)20-12-6-9-22-10-7-12;;;/h1-5,8,12,18,23H,6-7,9-10H2,(H2,19,20,21);1H3;2*1H2/b18-16+;;;.
What are the key properties of azane;4-(oxan-4-ylamino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate?
azane;4-(oxan-4-ylamino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate has a molecular weight of 382.49 g/mol, XLogP of 1.18, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-(oxan-4-ylamino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate is sourced from PubChem (CID 162307433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).