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

C30H37N5O4S2 — CID 168849854

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

N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide (PubChem CID 168849854) has the molecular formula C30H37N5O4S2 and a molecular weight of 595.79 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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)benzamide
• PubChem CID: 168849854
• Molecular Formula: C30H37N5O4S2
• Molecular Weight: 595.79 g/mol
• Exact Mass: 595.23
• IUPAC Name: N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
• SMILES: COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(N4CCN(C(C)C)CC4)cc3)s2)cc1C(=O)N1CCOCC1
• InChI: InChI=1S/C30H37N5O4S2/c1-20(2)33-9-11-34(12-10-33)23-7-5-22(6-8-23)28(36)32-30-31-19-27(41-30)40-26-18-24(25(38-4)17-21(26)3)29(37)35-13-15-39-16-14-35/h5-8,17-20H,9-16H2,1-4H3,(H,31,32,36)
• InChIKey: KCGAYHPMLNWVHV-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.79
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)benzamide (CID 168849854) is N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)benzamide is COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(N4CCN(C(C)C)CC4)cc3)s2)cc1C(=O)N1CCOCC1.

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

The InChIKey is KCGAYHPMLNWVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S2/c1-20(2)33-9-11-34(12-10-33)23-7-5-22(6-8-23)28(36)32-30-31-19-27(41-30)40-26-18-24(25(38-4)17-21(26)3)29(37)35-13-15-39-16-14-35/h5-8,17-20H,9-16H2,1-4H3,(H,31,32,36).

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-propan-2-ylpiperazin-1-yl)benzamide?

N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide has a molecular weight of 595.79 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-propan-2-ylpiperazin-1-yl)benzamide is sourced from PubChem (CID 168849854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).