1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea

C20H30N4O3S — CID 26839455

IUPAC1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)c1ccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1
InChIInChI=1S/C20H30N4O3S/c1-13(2)21-20(28)23-22-19(26)16-8-10-17(11-9-16)27-12-18(25)24-14(3)6-5-7-15(24)4/h8-11,13-15H,5-7,12H2,1-4H3,(H,22,26)(H2,21,23,28)/t14-,15-/m1/s1
InChIKeyOMCHSANHZWACDG-HUUCEWRRSA-N
MW406.55 g/mol
LogP2.37
Rot. Bonds5

About 1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea

1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea (PubChem CID 26839455) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea
PubChem CID26839455
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)c1ccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1
InChIInChI=1S/C20H30N4O3S/c1-13(2)21-20(28)23-22-19(26)16-8-10-17(11-9-16)27-12-18(25)24-14(3)6-5-7-15(24)4/h8-11,13-15H,5-7,12H2,1-4H3,(H,22,26)(H2,21,23,28)/t14-,15-/m1/s1
InChIKeyOMCHSANHZWACDG-HUUCEWRRSA-N
XLogP2.37
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea 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

1-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea
CID 42910897
N-[(2S)-1-aminopropan-2-yl]-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 120506249
1-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 78760343
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 55371723
4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-pyridin-4-ylbenzamide
CID 25352382
N-[2-(dimethylamino)-2-oxoethyl]-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 55378182
N-[3-(aminomethyl)pentan-3-yl]-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 119569045
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399
1-(2,6-dimethylpiperidin-1-yl)-2-[4-[4-(methylamino)piperidine-1-carbonyl]phenoxy]ethanone
CID 119560215
N-(2-aminophenyl)-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 119421973
1-(2,6-dimethylpiperidin-1-yl)-2-[4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]ethanone
CID 55339075
1-(2,6-dimethylpiperidin-1-yl)-2-[4-[4-(methylamino)piperidine-1-carbonyl]phenoxy]ethanone;hydrochloride
CID 119560214

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea (CID 26839455) is 1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea is CC(C)NC(=S)NNC(=O)c1ccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1.
What is the InChIKey of 1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea?
The InChIKey is OMCHSANHZWACDG-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-13(2)21-20(28)23-22-19(26)16-8-10-17(11-9-16)27-12-18(25)24-14(3)6-5-7-15(24)4/h8-11,13-15H,5-7,12H2,1-4H3,(H,22,26)(H2,21,23,28)/t14-,15-/m1/s1.
What are the key properties of 1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea?
1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea has a molecular weight of 406.55 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 26839455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).