1-[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-[[(2S)-thiolan-2-yl]methyl]urea

C16H25N5O2S — CID 129332840

IUPAC1-[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-[[(2S)-thiolan-2-yl]methyl]urea
SMILESCn1ccnc(N2CCC[C@H](NC(=O)NC[C@@H]3CCCS3)C2)c1=O
InChIInChI=1S/C16H25N5O2S/c1-20-8-6-17-14(15(20)22)21-7-2-4-12(11-21)19-16(23)18-10-13-5-3-9-24-13/h6,8,12-13H,2-5,7,9-11H2,1H3,(H2,18,19,23)/t12-,13-/m0/s1
InChIKeyDVMHYTQNJDHTPR-STQMWFEESA-N
MW351.48 g/mol
LogP0.94
Rot. Bonds4

About 1-[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-[[(2S)-thiolan-2-yl]methyl]urea

1-[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-[[(2S)-thiolan-2-yl]methyl]urea (PubChem CID 129332840) has the molecular formula C16H25N5O2S and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-[[(2S)-thiolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-[[(2S)-thiolan-2-yl]methyl]urea
PubChem CID129332840
Molecular FormulaC16H25N5O2S
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC Name1-[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-[[(2S)-thiolan-2-yl]methyl]urea
SMILESCn1ccnc(N2CCC[C@H](NC(=O)NC[C@@H]3CCCS3)C2)c1=O
InChIInChI=1S/C16H25N5O2S/c1-20-8-6-17-14(15(20)22)21-7-2-4-12(11-21)19-16(23)18-10-13-5-3-9-24-13/h6,8,12-13H,2-5,7,9-11H2,1H3,(H2,18,19,23)/t12-,13-/m0/s1
InChIKeyDVMHYTQNJDHTPR-STQMWFEESA-N
XLogP0.94
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-[[(2S)-thiolan-2-yl]methyl]urea?
The IUPAC name of 1-[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-[[(2S)-thiolan-2-yl]methyl]urea (CID 129332840) is 1-[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-[[(2S)-thiolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-[[(2S)-thiolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-[[(2S)-thiolan-2-yl]methyl]urea is Cn1ccnc(N2CCC[C@H](NC(=O)NC[C@@H]3CCCS3)C2)c1=O.
What is the InChIKey of 1-[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-[[(2S)-thiolan-2-yl]methyl]urea?
The InChIKey is DVMHYTQNJDHTPR-STQMWFEESA-N. The full InChI is InChI=1S/C16H25N5O2S/c1-20-8-6-17-14(15(20)22)21-7-2-4-12(11-21)19-16(23)18-10-13-5-3-9-24-13/h6,8,12-13H,2-5,7,9-11H2,1H3,(H2,18,19,23)/t12-,13-/m0/s1.
What are the key properties of 1-[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-[[(2S)-thiolan-2-yl]methyl]urea?
1-[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-[[(2S)-thiolan-2-yl]methyl]urea has a molecular weight of 351.48 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-[[(2S)-thiolan-2-yl]methyl]urea is sourced from PubChem (CID 129332840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).