N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide

C30H35N5O3S — CID 1023898

About N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide

N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 1023898) has the molecular formula C30H35N5O3S and a molecular weight of 545.71 g/mol. Its IUPAC name is N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
• PubChem CID: 1023898
• Molecular Formula: C30H35N5O3S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.25
• IUPAC Name: N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)N(CC(=O)Nc2nc(CC(=O)NC3CCN(Cc4ccccc4)CC3)cs2)C2CC2)cc1
• InChI: InChI=1S/C30H35N5O3S/c1-21-7-9-23(10-8-21)29(38)35(26-11-12-26)19-28(37)33-30-32-25(20-39-30)17-27(36)31-24-13-15-34(16-14-24)18-22-5-3-2-4-6-22/h2-10,20,24,26H,11-19H2,1H3,(H,31,36)(H,32,33,37)
• InChIKey: KSDCWVQZDPPWHG-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide?

The IUPAC name of N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide (CID 1023898) is N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide.

What is the SMILES notation for N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide?

The canonical SMILES for N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)N(CC(=O)Nc2nc(CC(=O)NC3CCN(Cc4ccccc4)CC3)cs2)C2CC2)cc1.

What is the InChIKey of N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide?

The InChIKey is KSDCWVQZDPPWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3S/c1-21-7-9-23(10-8-21)29(38)35(26-11-12-26)19-28(37)33-30-32-25(20-39-30)17-27(36)31-24-13-15-34(16-14-24)18-22-5-3-2-4-6-22/h2-10,20,24,26H,11-19H2,1H3,(H,31,36)(H,32,33,37).

What are the key properties of N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide?

N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 545.71 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 1023898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).