N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(3-propoxypropanoyl)piperazin-1-yl]benzamide

C33H41N5O6S2 — CID 168849878

About N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(3-propoxypropanoyl)piperazin-1-yl]benzamide

N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(3-propoxypropanoyl)piperazin-1-yl]benzamide (PubChem CID 168849878) has the molecular formula C33H41N5O6S2 and a molecular weight of 667.85 g/mol. Its IUPAC name is N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(3-propoxypropanoyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(3-propoxypropanoyl)piperazin-1-yl]benzamide
• PubChem CID: 168849878
• Molecular Formula: C33H41N5O6S2
• Molecular Weight: 667.85 g/mol
• Exact Mass: 667.25
• IUPAC Name: N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(3-propoxypropanoyl)piperazin-1-yl]benzamide
• SMILES: CCCOCCC(=O)N1CCN(c2ccc(C(=O)Nc3ncc(Sc4cc(C(=O)N5CCOCC5)c(OC)cc4C)s3)cc2)CC1
• InChI: InChI=1S/C33H41N5O6S2/c1-4-16-43-17-9-29(39)37-12-10-36(11-13-37)25-7-5-24(6-8-25)31(40)35-33-34-22-30(46-33)45-28-21-26(27(42-3)20-23(28)2)32(41)38-14-18-44-19-15-38/h5-8,20-22H,4,9-19H2,1-3H3,(H,34,35,40)
• InChIKey: DBCKTBCFTNASTD-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 113.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.85
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(3-propoxypropanoyl)piperazin-1-yl]benzamide?

The IUPAC name of N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(3-propoxypropanoyl)piperazin-1-yl]benzamide (CID 168849878) is N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(3-propoxypropanoyl)piperazin-1-yl]benzamide.

What is the SMILES notation for N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(3-propoxypropanoyl)piperazin-1-yl]benzamide?

The canonical SMILES for N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(3-propoxypropanoyl)piperazin-1-yl]benzamide is CCCOCCC(=O)N1CCN(c2ccc(C(=O)Nc3ncc(Sc4cc(C(=O)N5CCOCC5)c(OC)cc4C)s3)cc2)CC1.

What is the InChIKey of N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(3-propoxypropanoyl)piperazin-1-yl]benzamide?

The InChIKey is DBCKTBCFTNASTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O6S2/c1-4-16-43-17-9-29(39)37-12-10-36(11-13-37)25-7-5-24(6-8-25)31(40)35-33-34-22-30(46-33)45-28-21-26(27(42-3)20-23(28)2)32(41)38-14-18-44-19-15-38/h5-8,20-22H,4,9-19H2,1-3H3,(H,34,35,40).

What are the key properties of N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(3-propoxypropanoyl)piperazin-1-yl]benzamide?

N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(3-propoxypropanoyl)piperazin-1-yl]benzamide has a molecular weight of 667.85 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(3-propoxypropanoyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 168849878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).