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

C14H27N3O3S — CID 94194365

IUPAC1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea
SMILESCC1CCN(CCNC(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H27N3O3S/c1-12-2-6-17(7-3-12)8-5-15-14(18)16-10-13-4-9-21(19,20)11-13/h12-13H,2-11H2,1H3,(H2,15,16,18)/t13-/m0/s1
InChIKeyHETPNKIENBJJFD-ZDUSSCGKSA-N
MW317.46 g/mol
LogP0.45
Rot. Bonds5

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

1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea (PubChem CID 94194365) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea
PubChem CID94194365
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea
SMILESCC1CCN(CCNC(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H27N3O3S/c1-12-2-6-17(7-3-12)8-5-15-14(18)16-10-13-4-9-21(19,20)11-13/h12-13H,2-11H2,1H3,(H2,15,16,18)/t13-/m0/s1
InChIKeyHETPNKIENBJJFD-ZDUSSCGKSA-N
XLogP0.45
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 94119516
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]methanesulfonamide
CID 100613768
1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 117234622
N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide
CID 102566565
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686590
1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 95159121
1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117235123
1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]urea
CID 111504648
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 95134797
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea?
The IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea (CID 94194365) is 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea?
The canonical SMILES for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea is CC1CCN(CCNC(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea?
The InChIKey is HETPNKIENBJJFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-12-2-6-17(7-3-12)8-5-15-14(18)16-10-13-4-9-21(19,20)11-13/h12-13H,2-11H2,1H3,(H2,15,16,18)/t13-/m0/s1.
What are the key properties of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea?
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea has a molecular weight of 317.46 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea is sourced from PubChem (CID 94194365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).