(2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide

C17H30ClN3O3S — CID 89174014

IUPAC(2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide
SMILESCN1CC(Cl)CC(OC[C@@H]2CN(C(=S)NCC3CCCO3)CCO2)C1
InChIInChI=1S/C17H30ClN3O3S/c1-20-9-13(18)7-15(10-20)24-12-16-11-21(4-6-23-16)17(25)19-8-14-3-2-5-22-14/h13-16H,2-12H2,1H3,(H,19,25)/t13?,14?,15?,16-/m0/s1
InChIKeyAGBZVOJDSDIFMO-AUSYRVNMSA-N
MW391.97 g/mol
LogP1.07
Rot. Bonds5

About (2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide

(2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide (PubChem CID 89174014) has the molecular formula C17H30ClN3O3S and a molecular weight of 391.97 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide
PubChem CID89174014
Molecular FormulaC17H30ClN3O3S
Molecular Weight391.97 g/mol
Exact Mass391.17
IUPAC Name(2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide
SMILESCN1CC(Cl)CC(OC[C@@H]2CN(C(=S)NCC3CCCO3)CCO2)C1
InChIInChI=1S/C17H30ClN3O3S/c1-20-9-13(18)7-15(10-20)24-12-16-11-21(4-6-23-16)17(25)19-8-14-3-2-5-22-14/h13-16H,2-12H2,1H3,(H,19,25)/t13?,14?,15?,16-/m0/s1
InChIKeyAGBZVOJDSDIFMO-AUSYRVNMSA-N
XLogP1.07
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.97
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide
CID 6546976
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
CID 7276428
(3R)-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 124748940
(3S)-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 124748941
4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 29001880
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 29001877
4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2957974
4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carboxamide
CID 75864044
2-[(3-chlorocyclobutyl)oxymethyl]oxane
CID 66345100
3-(1,3-dioxolan-2-yl)-N-(oxolan-2-ylmethyl)piperidine-1-carboxamide
CID 56505795
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
CID 3223581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide?
The IUPAC name of (2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide (CID 89174014) is (2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide.
What is the SMILES notation for (2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide?
The canonical SMILES for (2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide is CN1CC(Cl)CC(OC[C@@H]2CN(C(=S)NCC3CCCO3)CCO2)C1.
What is the InChIKey of (2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide?
The InChIKey is AGBZVOJDSDIFMO-AUSYRVNMSA-N. The full InChI is InChI=1S/C17H30ClN3O3S/c1-20-9-13(18)7-15(10-20)24-12-16-11-21(4-6-23-16)17(25)19-8-14-3-2-5-22-14/h13-16H,2-12H2,1H3,(H,19,25)/t13?,14?,15?,16-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide?
(2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide has a molecular weight of 391.97 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide is sourced from PubChem (CID 89174014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).