N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide

C33H42N6O3S — CID 118454709

About N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide

N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide (PubChem CID 118454709) has the molecular formula C33H42N6O3S and a molecular weight of 602.81 g/mol. Its IUPAC name is N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide.

Molecular Properties

• Compound Name: N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
• PubChem CID: 118454709
• Molecular Formula: C33H42N6O3S
• Molecular Weight: 602.81 g/mol
• Exact Mass: 602.30
• IUPAC Name: N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
• SMILES: CC1CN(Cc2ccc(C(=O)NC3CCN(C4CCCC4)CC3)cc2Oc2ccc(-c3nnc(C(C)C)s3)cc2)C(=O)N1
• InChI: InChI=1S/C33H42N6O3S/c1-21(2)31-36-37-32(43-31)23-10-12-28(13-11-23)42-29-18-24(8-9-25(29)20-39-19-22(3)34-33(39)41)30(40)35-26-14-16-38(17-15-26)27-6-4-5-7-27/h8-13,18,21-22,26-27H,4-7,14-17,19-20H2,1-3H3,(H,34,41)(H,35,40)
• InChIKey: ZDJMARGLPINQLO-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.81
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?

The IUPAC name of N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide (CID 118454709) is N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide.

What is the SMILES notation for N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?

The canonical SMILES for N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide is CC1CN(Cc2ccc(C(=O)NC3CCN(C4CCCC4)CC3)cc2Oc2ccc(-c3nnc(C(C)C)s3)cc2)C(=O)N1.

What is the InChIKey of N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?

The InChIKey is ZDJMARGLPINQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O3S/c1-21(2)31-36-37-32(43-31)23-10-12-28(13-11-23)42-29-18-24(8-9-25(29)20-39-19-22(3)34-33(39)41)30(40)35-26-14-16-38(17-15-26)27-6-4-5-7-27/h8-13,18,21-22,26-27H,4-7,14-17,19-20H2,1-3H3,(H,34,41)(H,35,40).

What are the key properties of N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?

N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide has a molecular weight of 602.81 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide is sourced from PubChem (CID 118454709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).