N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide

C29H44N6O4S — CID 59458051

About N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide

N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide (PubChem CID 59458051) has the molecular formula C29H44N6O4S and a molecular weight of 572.78 g/mol. Its IUPAC name is N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide.

Molecular Properties

• Compound Name: N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide
• PubChem CID: 59458051
• Molecular Formula: C29H44N6O4S
• Molecular Weight: 572.78 g/mol
• Exact Mass: 572.31
• IUPAC Name: N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide
• SMILES: CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(NC(=O)NC(C)C)cc2C)CC1
• InChI: InChI=1S/C29H44N6O4S/c1-19(2)31-28(37)32-24-15-20(3)26(21(4)16-24)27(36)30-11-7-22(5)34-12-8-25(9-13-34)35(29(38)33-39-6)17-23-10-14-40-18-23/h10,14-16,18-19,22,25H,7-9,11-13,17H2,1-6H3,(H,30,36)(H,33,38)(H2,31,32,37)/t22-/m1/s1
• InChIKey: WRWAOERQJGUWGK-JOCHJYFZSA-N
• XLogP: 4.64
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.78
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide?

The IUPAC name of N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide (CID 59458051) is N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide.

What is the SMILES notation for N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide?

The canonical SMILES for N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide is CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(NC(=O)NC(C)C)cc2C)CC1.

What is the InChIKey of N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide?

The InChIKey is WRWAOERQJGUWGK-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H44N6O4S/c1-19(2)31-28(37)32-24-15-20(3)26(21(4)16-24)27(36)30-11-7-22(5)34-12-8-25(9-13-34)35(29(38)33-39-6)17-23-10-14-40-18-23/h10,14-16,18-19,22,25H,7-9,11-13,17H2,1-6H3,(H,30,36)(H,33,38)(H2,31,32,37)/t22-/m1/s1.

What are the key properties of N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide?

N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide has a molecular weight of 572.78 g/mol, XLogP of 4.64, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide is sourced from PubChem (CID 59458051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).