N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(methoxymethyl)benzamide

C27H30N4O5S2 — CID 20635530

About N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(methoxymethyl)benzamide

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(methoxymethyl)benzamide (PubChem CID 20635530) has the molecular formula C27H30N4O5S2 and a molecular weight of 554.69 g/mol. Its IUPAC name is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(methoxymethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(methoxymethyl)benzamide
• PubChem CID: 20635530
• Molecular Formula: C27H30N4O5S2
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.17
• IUPAC Name: N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(methoxymethyl)benzamide
• SMILES: COCc1ccc(C(=O)Nc2ncc(Sc3cc(C(=O)N4CCN(C(C)=O)CC4)c(OC)cc3C)s2)cc1
• InChI: InChI=1S/C27H30N4O5S2/c1-17-13-22(36-4)21(26(34)31-11-9-30(10-12-31)18(2)32)14-23(17)37-24-15-28-27(38-24)29-25(33)20-7-5-19(6-8-20)16-35-3/h5-8,13-15H,9-12,16H2,1-4H3,(H,28,29,33)
• InChIKey: NQJICWCKADTPEW-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(methoxymethyl)benzamide?

The IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(methoxymethyl)benzamide (CID 20635530) is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(methoxymethyl)benzamide.

What is the SMILES notation for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(methoxymethyl)benzamide?

The canonical SMILES for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(methoxymethyl)benzamide is COCc1ccc(C(=O)Nc2ncc(Sc3cc(C(=O)N4CCN(C(C)=O)CC4)c(OC)cc3C)s2)cc1.

What is the InChIKey of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(methoxymethyl)benzamide?

The InChIKey is NQJICWCKADTPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S2/c1-17-13-22(36-4)21(26(34)31-11-9-30(10-12-31)18(2)32)14-23(17)37-24-15-28-27(38-24)29-25(33)20-7-5-19(6-8-20)16-35-3/h5-8,13-15H,9-12,16H2,1-4H3,(H,28,29,33).

What are the key properties of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(methoxymethyl)benzamide?

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(methoxymethyl)benzamide has a molecular weight of 554.69 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(methoxymethyl)benzamide is sourced from PubChem (CID 20635530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).