N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide;sulfane

C31H43N5O2S — CID 143565172

About N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide;sulfane

N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide;sulfane (PubChem CID 143565172) has the molecular formula C31H43N5O2S and a molecular weight of 549.79 g/mol. Its IUPAC name is N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide;sulfane.

Molecular Properties

• Compound Name: N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide;sulfane
• PubChem CID: 143565172
• Molecular Formula: C31H43N5O2S
• Molecular Weight: 549.79 g/mol
• Exact Mass: 549.31
• IUPAC Name: N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide;sulfane
• SMILES: CCCC(=O)NCC1=CC=C(Cn2ccnc(NC3CCN(C/C(C)=C/c4ccccc4)CC3)c2=O)CC1.S
• InChI: InChI=1S/C31H41N5O2.H2S/c1-3-7-29(37)33-21-26-10-12-27(13-11-26)23-36-19-16-32-30(31(36)38)34-28-14-17-35(18-15-28)22-24(2)20-25-8-5-4-6-9-25;/h4-6,8-10,12,16,19-20,28H,3,7,11,13-15,17-18,21-23H2,1-2H3,(H,32,34)(H,33,37);1H2/b24-20+
• InChIKey: BJFJLHZDZCSSFA-UUTNPJQJSA-N
• XLogP: 4.90
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.79
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide;sulfane?

The IUPAC name of N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide;sulfane (CID 143565172) is N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide;sulfane.

What is the SMILES notation for N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide;sulfane?

The canonical SMILES for N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide;sulfane is CCCC(=O)NCC1=CC=C(Cn2ccnc(NC3CCN(C/C(C)=C/c4ccccc4)CC3)c2=O)CC1.S.

What is the InChIKey of N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide;sulfane?

The InChIKey is BJFJLHZDZCSSFA-UUTNPJQJSA-N. The full InChI is InChI=1S/C31H41N5O2.H2S/c1-3-7-29(37)33-21-26-10-12-27(13-11-26)23-36-19-16-32-30(31(36)38)34-28-14-17-35(18-15-28)22-24(2)20-25-8-5-4-6-9-25;/h4-6,8-10,12,16,19-20,28H,3,7,11,13-15,17-18,21-23H2,1-2H3,(H,32,34)(H,33,37);1H2/b24-20+;.

What are the key properties of N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide;sulfane?

N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide;sulfane has a molecular weight of 549.79 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide;sulfane is sourced from PubChem (CID 143565172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).