CID 171990495

C18H19KN3O3S — CID 171990495

IUPAC—
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cccnc1.[K]
InChIInChI=1S/C18H19N3O3S.K/c1-21(14-3-2-8-19-12-14)9-10-24-15-6-4-13(5-7-15)11-16-17(22)20-18(23)25-16;/h2-8,12,16H,9-11H2,1H3,(H,20,22,23);
InChIKeyLHRPXZBKWPFSIR-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.11
Rot. Bonds7

About CID 171990495

CID 171990495 (PubChem CID 171990495) has the molecular formula C18H19KN3O3S and a molecular weight of 396.53 g/mol.

Molecular Properties

Compound NameCID 171990495
PubChem CID171990495
Molecular FormulaC18H19KN3O3S
Molecular Weight396.53 g/mol
Exact Mass396.08
IUPAC Name—
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cccnc1.[K]
InChIInChI=1S/C18H19N3O3S.K/c1-21(14-3-2-8-19-12-14)9-10-24-15-6-4-13(5-7-15)11-16-17(22)20-18(23)25-16;/h2-8,12,16H,9-11H2,1H3,(H,20,22,23);
InChIKeyLHRPXZBKWPFSIR-UHFFFAOYSA-N
XLogP2.11
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[[4-[2-[methyl-(5-phenylmethoxy-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 95162135
5-[[4-[2-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59411588
5-[[4-[2-[methyl-(4-phenylsulfanyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10217227
(E)-but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 6537720
5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10310499
5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141260486
5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 44628740
5-[[4-[2-(3-methyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14546515
5-[[4-[2-[[4-(4-methoxyphenoxy)-2-pyridinyl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10127979
N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylbenzamide
CID 86749175
but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;propanedioic acid
CID 173120010
5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139702308

Frequently Asked Questions

What is the IUPAC name of CID 171990495?
The IUPAC name of CID 171990495 (CID 171990495) is not available.
What is the SMILES notation for CID 171990495?
The canonical SMILES for CID 171990495 is CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cccnc1.[K].
What is the InChIKey of CID 171990495?
The InChIKey is LHRPXZBKWPFSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S.K/c1-21(14-3-2-8-19-12-14)9-10-24-15-6-4-13(5-7-15)11-16-17(22)20-18(23)25-16;/h2-8,12,16H,9-11H2,1H3,(H,20,22,23);.
What are the key properties of CID 171990495?
CID 171990495 has a molecular weight of 396.53 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171990495 is sourced from PubChem (CID 171990495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).