2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide

C33H39N5O4S2 — CID 123676058

About 2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide

2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide (PubChem CID 123676058) has the molecular formula C33H39N5O4S2 and a molecular weight of 633.84 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide
• PubChem CID: 123676058
• Molecular Formula: C33H39N5O4S2
• Molecular Weight: 633.84 g/mol
• Exact Mass: 633.24
• IUPAC Name: 2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide
• SMILES: COc1ccc(CC(=O)NC2=C(C)CCN=C(C3CCCCC(c4nnc(NC(=O)Cc5ccc(OC)cc5)s4)C3)S2)cc1
• InChI: InChI=1S/C33H39N5O4S2/c1-21-16-17-34-31(43-30(21)35-28(39)18-22-8-12-26(41-2)13-9-22)24-6-4-5-7-25(20-24)32-37-38-33(44-32)36-29(40)19-23-10-14-27(42-3)15-11-23/h8-15,24-25H,4-7,16-20H2,1-3H3,(H,35,39)(H,36,38,40)
• InChIKey: HBDZEFOQDYCKGF-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 114.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.84
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide?

The IUPAC name of 2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide (CID 123676058) is 2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide.

What is the SMILES notation for 2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide?

The canonical SMILES for 2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide is COc1ccc(CC(=O)NC2=C(C)CCN=C(C3CCCCC(c4nnc(NC(=O)Cc5ccc(OC)cc5)s4)C3)S2)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide?

The InChIKey is HBDZEFOQDYCKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4S2/c1-21-16-17-34-31(43-30(21)35-28(39)18-22-8-12-26(41-2)13-9-22)24-6-4-5-7-25(20-24)32-37-38-33(44-32)36-29(40)19-23-10-14-27(42-3)15-11-23/h8-15,24-25H,4-7,16-20H2,1-3H3,(H,35,39)(H,36,38,40).

What are the key properties of 2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide?

2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide has a molecular weight of 633.84 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide is sourced from PubChem (CID 123676058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).