[1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate

C21H29N3O4S2 — CID 87048353

IUPAC[1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate
SMILESCC1CN(C(=S)SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)CC(C)O1
InChIInChI=1S/C21H29N3O4S2/c1-15-12-24(13-16(2)27-15)21(29)30-14-19(25)28-18-8-10-23(11-9-18)20(26)22-17-6-4-3-5-7-17/h3-7,15-16,18H,8-14H2,1-2H3,(H,22,26)
InChIKeyNFSXOVSBODRNFR-UHFFFAOYSA-N
MW451.61 g/mol
LogP3.35
Rot. Bonds4

About [1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate

[1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate (PubChem CID 87048353) has the molecular formula C21H29N3O4S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is [1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name[1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate
PubChem CID87048353
Molecular FormulaC21H29N3O4S2
Molecular Weight451.61 g/mol
Exact Mass451.16
IUPAC Name[1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate
SMILESCC1CN(C(=S)SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)CC(C)O1
InChIInChI=1S/C21H29N3O4S2/c1-15-12-24(13-16(2)27-15)21(29)30-14-19(25)28-18-8-10-23(11-9-18)20(26)22-17-6-4-3-5-7-17/h3-7,15-16,18H,8-14H2,1-2H3,(H,22,26)
InChIKeyNFSXOVSBODRNFR-UHFFFAOYSA-N
XLogP3.35
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 42545481
(2S,6S)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 41097584
(2R,6S)-N-[4-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 51983955
(3S)-3-methyl-N-phenylpiperazine-1-carboxamide;hydrochloride
CID 166001504
4-(phenoxymethyl)-N-phenylpiperidine-1-carboxamide
CID 110638783
N-phenyl-4-(propylamino)piperidine-1-carboxamide
CID 54923338
3-ethyl-4-hydroxy-N-phenylpiperidine-1-carboxamide
CID 114510061
4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-N-phenylpiperidine-1-carboxamide
CID 92731331
(2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660171
4-[[1-(2-methylpropyl)piperidin-4-yl]amino]-N-phenylpiperidine-1-carboxamide
CID 56717075
(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-phenylpyrrolidine-1-carboxamide
CID 100841076
N-[4-(2-cyanophenoxy)phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 60577589

Frequently Asked Questions

What is the IUPAC name of [1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate?
The IUPAC name of [1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate (CID 87048353) is [1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate.
What is the SMILES notation for [1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate?
The canonical SMILES for [1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate is CC1CN(C(=S)SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)CC(C)O1.
What is the InChIKey of [1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate?
The InChIKey is NFSXOVSBODRNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S2/c1-15-12-24(13-16(2)27-15)21(29)30-14-19(25)28-18-8-10-23(11-9-18)20(26)22-17-6-4-3-5-7-17/h3-7,15-16,18H,8-14H2,1-2H3,(H,22,26).
What are the key properties of [1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate?
[1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate has a molecular weight of 451.61 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate is sourced from PubChem (CID 87048353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).