[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C29H30N4O4S2 — CID 43981998

About [4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 43981998) has the molecular formula C29H30N4O4S2 and a molecular weight of 562.72 g/mol. Its IUPAC name is [4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• PubChem CID: 43981998
• Molecular Formula: C29H30N4O4S2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.17
• IUPAC Name: [4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• SMILES: COc1ccc(C)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCc6ccccc65)cc4)CC3)nc12
• InChI: InChI=1S/C29H30N4O4S2/c1-20-9-14-25(37-2)26-27(20)38-29(30-26)32-18-16-31(17-19-32)28(34)22-10-12-23(13-11-22)39(35,36)33-15-5-7-21-6-3-4-8-24(21)33/h3-4,6,8-14H,5,7,15-19H2,1-2H3
• InChIKey: NKLPDAFWHRGUIL-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The IUPAC name of [4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 43981998) is [4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The canonical SMILES for [4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is COc1ccc(C)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCc6ccccc65)cc4)CC3)nc12.

What is the InChIKey of [4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The InChIKey is NKLPDAFWHRGUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S2/c1-20-9-14-25(37-2)26-27(20)38-29(30-26)32-18-16-31(17-19-32)28(34)22-10-12-23(13-11-22)39(35,36)33-15-5-7-21-6-3-4-8-24(21)33/h3-4,6,8-14H,5,7,15-19H2,1-2H3.

What are the key properties of [4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 562.72 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 43981998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).