1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea

C20H32N4O3S — CID 124739786

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea
SMILESCN1CCC(N(C)C[C@@H](NC(=O)N[C@H]2CCS(=O)(=O)C2)c2ccccc2)CC1
InChIInChI=1S/C20H32N4O3S/c1-23-11-8-18(9-12-23)24(2)14-19(16-6-4-3-5-7-16)22-20(25)21-17-10-13-28(26,27)15-17/h3-7,17-19H,8-15H2,1-2H3,(H2,21,22,25)/t17-,19+/m0/s1
InChIKeyTXRNBNBHXZNNLE-PKOBYXMFSA-N
MW408.57 g/mol
LogP1.24
Rot. Bonds6

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea (PubChem CID 124739786) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea
PubChem CID124739786
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea
SMILESCN1CCC(N(C)C[C@@H](NC(=O)N[C@H]2CCS(=O)(=O)C2)c2ccccc2)CC1
InChIInChI=1S/C20H32N4O3S/c1-23-11-8-18(9-12-23)24(2)14-19(16-6-4-3-5-7-16)22-20(25)21-17-10-13-28(26,27)15-17/h3-7,17-19H,8-15H2,1-2H3,(H2,21,22,25)/t17-,19+/m0/s1
InChIKeyTXRNBNBHXZNNLE-PKOBYXMFSA-N
XLogP1.24
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea with MolForge

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Related Compounds

(2R)-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-2-methylsulfanylpropanamide
CID 95274469
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
CID 47016194
1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea
CID 75427492
N-[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 52539552
2-[benzhydryl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 27071721
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51170978
1-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea
CID 95593569
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 124835337
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea
CID 47087770
2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide
CID 43245495
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94017297
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749912

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea (CID 124739786) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea is CN1CCC(N(C)C[C@@H](NC(=O)N[C@H]2CCS(=O)(=O)C2)c2ccccc2)CC1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea?
The InChIKey is TXRNBNBHXZNNLE-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-23-11-8-18(9-12-23)24(2)14-19(16-6-4-3-5-7-16)22-20(25)21-17-10-13-28(26,27)15-17/h3-7,17-19H,8-15H2,1-2H3,(H2,21,22,25)/t17-,19+/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea has a molecular weight of 408.57 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea is sourced from PubChem (CID 124739786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).