N-[5-ethyl-6-[(3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4H-1,3-thiazin-2-yl]-2-[3-(methylamino)phenyl]acetamide

C32H39N7O2S2 — CID 163786036

About N-[5-ethyl-6-[(3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4H-1,3-thiazin-2-yl]-2-[3-(methylamino)phenyl]acetamide

N-[5-ethyl-6-[(3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4H-1,3-thiazin-2-yl]-2-[3-(methylamino)phenyl]acetamide (PubChem CID 163786036) has the molecular formula C32H39N7O2S2 and a molecular weight of 617.85 g/mol. Its IUPAC name is N-[5-ethyl-6-[(3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4H-1,3-thiazin-2-yl]-2-[3-(methylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-ethyl-6-[(3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4H-1,3-thiazin-2-yl]-2-[3-(methylamino)phenyl]acetamide
• PubChem CID: 163786036
• Molecular Formula: C32H39N7O2S2
• Molecular Weight: 617.85 g/mol
• Exact Mass: 617.26
• IUPAC Name: N-[5-ethyl-6-[(3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4H-1,3-thiazin-2-yl]-2-[3-(methylamino)phenyl]acetamide
• SMILES: CCC1=C(C2CCC[C@H](c3nnc(NC(=O)Cc4cccc(NC)c4)s3)C2)SC(NC(=O)Cc2cccc(NC)c2)=NC1
• InChI: InChI=1S/C32H39N7O2S2/c1-4-22-19-35-31(36-27(40)16-20-8-5-12-25(14-20)33-2)42-29(22)23-10-7-11-24(18-23)30-38-39-32(43-30)37-28(41)17-21-9-6-13-26(15-21)34-3/h5-6,8-9,12-15,23-24,33-34H,4,7,10-11,16-19H2,1-3H3,(H,35,36,40)(H,37,39,41)/t23?,24-/m0/s1
• InChIKey: MSPWSFVHSRYRNW-CGAIIQECSA-N
• XLogP: 6.20
• TPSA: 120.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.85
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-6-[(3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4H-1,3-thiazin-2-yl]-2-[3-(methylamino)phenyl]acetamide?

The IUPAC name of N-[5-ethyl-6-[(3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4H-1,3-thiazin-2-yl]-2-[3-(methylamino)phenyl]acetamide (CID 163786036) is N-[5-ethyl-6-[(3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4H-1,3-thiazin-2-yl]-2-[3-(methylamino)phenyl]acetamide.

What is the SMILES notation for N-[5-ethyl-6-[(3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4H-1,3-thiazin-2-yl]-2-[3-(methylamino)phenyl]acetamide?

The canonical SMILES for N-[5-ethyl-6-[(3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4H-1,3-thiazin-2-yl]-2-[3-(methylamino)phenyl]acetamide is CCC1=C(C2CCC[C@H](c3nnc(NC(=O)Cc4cccc(NC)c4)s3)C2)SC(NC(=O)Cc2cccc(NC)c2)=NC1.

What is the InChIKey of N-[5-ethyl-6-[(3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4H-1,3-thiazin-2-yl]-2-[3-(methylamino)phenyl]acetamide?

The InChIKey is MSPWSFVHSRYRNW-CGAIIQECSA-N. The full InChI is InChI=1S/C32H39N7O2S2/c1-4-22-19-35-31(36-27(40)16-20-8-5-12-25(14-20)33-2)42-29(22)23-10-7-11-24(18-23)30-38-39-32(43-30)37-28(41)17-21-9-6-13-26(15-21)34-3/h5-6,8-9,12-15,23-24,33-34H,4,7,10-11,16-19H2,1-3H3,(H,35,36,40)(H,37,39,41)/t23?,24-/m0/s1.

What are the key properties of N-[5-ethyl-6-[(3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4H-1,3-thiazin-2-yl]-2-[3-(methylamino)phenyl]acetamide?

N-[5-ethyl-6-[(3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4H-1,3-thiazin-2-yl]-2-[3-(methylamino)phenyl]acetamide has a molecular weight of 617.85 g/mol, XLogP of 6.20, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-ethyl-6-[(3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4H-1,3-thiazin-2-yl]-2-[3-(methylamino)phenyl]acetamide is sourced from PubChem (CID 163786036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).