1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea

C13H23N3O4S — CID 95159121

IUPAC1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
SMILESCC(=O)N1CCC(NC(=O)NC[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H23N3O4S/c1-10(17)16-5-2-12(3-6-16)15-13(18)14-8-11-4-7-21(19,20)9-11/h11-12H,2-9H2,1H3,(H2,14,15,18)/t11-/m1/s1
InChIKeyOEDNDMAONUZPPR-LLVKDONJSA-N
MW317.41 g/mol
LogP-0.27
Rot. Bonds3

About 1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea

1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea (PubChem CID 95159121) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
PubChem CID95159121
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
SMILESCC(=O)N1CCC(NC(=O)NC[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H23N3O4S/c1-10(17)16-5-2-12(3-6-16)15-13(18)14-8-11-4-7-21(19,20)9-11/h11-12H,2-9H2,1H3,(H2,14,15,18)/t11-/m1/s1
InChIKeyOEDNDMAONUZPPR-LLVKDONJSA-N
XLogP-0.27
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea with MolForge

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Related Compounds

1-(1-acetylpiperidin-4-yl)-3-(oxan-4-ylmethyl)urea
CID 25072677
1-[(1-acetylpiperidin-4-yl)methyl]-3-cyclohexylurea
CID 110749270
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea
CID 113321834
1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
CID 117235143
N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide
CID 54914819
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea
CID 94194365
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
1-cyclohexyl-3-[2-(1,1-dioxothiolan-3-yl)ethyl]urea
CID 110748171
2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 55039191
1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
CID 117235156
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea (CID 95159121) is 1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea is CC(=O)N1CCC(NC(=O)NC[C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea?
The InChIKey is OEDNDMAONUZPPR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-10(17)16-5-2-12(3-6-16)15-13(18)14-8-11-4-7-21(19,20)9-11/h11-12H,2-9H2,1H3,(H2,14,15,18)/t11-/m1/s1.
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea?
1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea has a molecular weight of 317.41 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea is sourced from PubChem (CID 95159121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).