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

C29H33N5O3S — CID 1030991

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

N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropylbenzamide (PubChem CID 1030991) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 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-cyclopropylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropylbenzamide
• PubChem CID: 1030991
• Molecular Formula: C29H33N5O3S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.23
• IUPAC Name: N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropylbenzamide
• SMILES: O=C(CN(C(=O)c1ccccc1)C1CC1)Nc1nc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cs1
• InChI: InChI=1S/C29H33N5O3S/c35-26(30-23-13-15-33(16-14-23)18-21-7-3-1-4-8-21)17-24-20-38-29(31-24)32-27(36)19-34(25-11-12-25)28(37)22-9-5-2-6-10-22/h1-10,20,23,25H,11-19H2,(H,30,35)(H,31,32,36)
• InChIKey: LPZVUNQYFOJQTH-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	3.71
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-cyclopropylbenzamide?

The IUPAC name of N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropylbenzamide (CID 1030991) is N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropylbenzamide.

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-cyclopropylbenzamide?

The canonical SMILES for N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropylbenzamide is O=C(CN(C(=O)c1ccccc1)C1CC1)Nc1nc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cs1.

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-cyclopropylbenzamide?

The InChIKey is LPZVUNQYFOJQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S/c35-26(30-23-13-15-33(16-14-23)18-21-7-3-1-4-8-21)17-24-20-38-29(31-24)32-27(36)19-34(25-11-12-25)28(37)22-9-5-2-6-10-22/h1-10,20,23,25H,11-19H2,(H,30,35)(H,31,32,36).

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-cyclopropylbenzamide?

N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropylbenzamide has a molecular weight of 531.68 g/mol, XLogP of 3.71, 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-cyclopropylbenzamide is sourced from PubChem (CID 1030991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).