1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea

C15H23N5O2S — CID 124885479

IUPAC1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea
SMILESCn1ccc(N2CCC[C@@H](NC(=O)NC[C@@H]3CCSC3)C2=O)n1
InChIInChI=1S/C15H23N5O2S/c1-19-7-4-13(18-19)20-6-2-3-12(14(20)21)17-15(22)16-9-11-5-8-23-10-11/h4,7,11-12H,2-3,5-6,8-10H2,1H3,(H2,16,17,22)/t11-,12+/m0/s1
InChIKeyGNAPMXNMOSSXPX-NWDGAFQWSA-N
MW337.45 g/mol
LogP0.97
Rot. Bonds4

About 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea

1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea (PubChem CID 124885479) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea
PubChem CID124885479
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea
SMILESCn1ccc(N2CCC[C@@H](NC(=O)NC[C@@H]3CCSC3)C2=O)n1
InChIInChI=1S/C15H23N5O2S/c1-19-7-4-13(18-19)20-6-2-3-12(14(20)21)17-15(22)16-9-11-5-8-23-10-11/h4,7,11-12H,2-3,5-6,8-10H2,1H3,(H2,16,17,22)/t11-,12+/m0/s1
InChIKeyGNAPMXNMOSSXPX-NWDGAFQWSA-N
XLogP0.97
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea?
The IUPAC name of 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea (CID 124885479) is 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea is Cn1ccc(N2CCC[C@@H](NC(=O)NC[C@@H]3CCSC3)C2=O)n1.
What is the InChIKey of 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea?
The InChIKey is GNAPMXNMOSSXPX-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-19-7-4-13(18-19)20-6-2-3-12(14(20)21)17-15(22)16-9-11-5-8-23-10-11/h4,7,11-12H,2-3,5-6,8-10H2,1H3,(H2,16,17,22)/t11-,12+/m0/s1.
What are the key properties of 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea?
1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea has a molecular weight of 337.45 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea is sourced from PubChem (CID 124885479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).