N-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]thiophen-3-yl]piperidine-2-carboxamide

C33H40N6O3S — CID 70078912

About N-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]thiophen-3-yl]piperidine-2-carboxamide

N-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]thiophen-3-yl]piperidine-2-carboxamide (PubChem CID 70078912) has the molecular formula C33H40N6O3S and a molecular weight of 600.79 g/mol. Its IUPAC name is N-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]thiophen-3-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]thiophen-3-yl]piperidine-2-carboxamide
• PubChem CID: 70078912
• Molecular Formula: C33H40N6O3S
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.29
• IUPAC Name: N-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]thiophen-3-yl]piperidine-2-carboxamide
• SMILES: CN1CCC(Nc2ccc(-c3cscc3N3CCCCC3C(=O)NCCCCC(=O)c3nc4ccccc4o3)cn2)CC1
• InChI: InChI=1S/C33H40N6O3S/c1-38-18-14-24(15-19-38)36-31-13-12-23(20-35-31)25-21-43-22-28(25)39-17-7-5-9-27(39)32(41)34-16-6-4-10-29(40)33-37-26-8-2-3-11-30(26)42-33/h2-3,8,11-13,20-22,24,27H,4-7,9-10,14-19H2,1H3,(H,34,41)(H,35,36)
• InChIKey: RLWPFVXBZJTUIX-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 103.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]thiophen-3-yl]piperidine-2-carboxamide?

The IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]thiophen-3-yl]piperidine-2-carboxamide (CID 70078912) is N-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]thiophen-3-yl]piperidine-2-carboxamide.

What is the SMILES notation for N-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]thiophen-3-yl]piperidine-2-carboxamide?

The canonical SMILES for N-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]thiophen-3-yl]piperidine-2-carboxamide is CN1CCC(Nc2ccc(-c3cscc3N3CCCCC3C(=O)NCCCCC(=O)c3nc4ccccc4o3)cn2)CC1.

What is the InChIKey of N-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]thiophen-3-yl]piperidine-2-carboxamide?

The InChIKey is RLWPFVXBZJTUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3S/c1-38-18-14-24(15-19-38)36-31-13-12-23(20-35-31)25-21-43-22-28(25)39-17-7-5-9-27(39)32(41)34-16-6-4-10-29(40)33-37-26-8-2-3-11-30(26)42-33/h2-3,8,11-13,20-22,24,27H,4-7,9-10,14-19H2,1H3,(H,34,41)(H,35,36).

What are the key properties of N-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]thiophen-3-yl]piperidine-2-carboxamide?

N-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]thiophen-3-yl]piperidine-2-carboxamide has a molecular weight of 600.79 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]thiophen-3-yl]piperidine-2-carboxamide is sourced from PubChem (CID 70078912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).