5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide

About 5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide

5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide (PubChem CID 143378917) has the molecular formula C28H42N6O4S and a molecular weight of 558.75 g/mol. Its IUPAC name is 5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name	5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide
PubChem CID	143378917
Molecular Formula	C28H42N6O4S
Molecular Weight	558.75 g/mol
Exact Mass	558.30
IUPAC Name	5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide
SMILES	CCCNC(=O)c1cc(C)c(C(=O)NCC[C@@H](C)N2CCC(N(Cc3ccsc3)C(=O)NOC)CC2)c(C)n1
InChI	InChI=1S/C28H42N6O4S/c1-6-11-29-26(35)24-16-19(2)25(21(4)31-24)27(36)30-12-7-20(3)33-13-8-23(9-14-33)34(28(37)32-38-5)17-22-10-15-39-18-22/h10,15-16,18,20,23H,6-9,11-14,17H2,1-5H3,(H,29,35)(H,30,36)(H,32,37)/t20-/m1/s1
InChIKey	AHNFZHQGWMUHDQ-HXUWFJFHSA-N
XLogP	3.65
TPSA	115.90 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide?

The IUPAC name of 5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide (CID 143378917) is 5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide.

What is the SMILES notation for 5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide?

The canonical SMILES for 5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide is CCCNC(=O)c1cc(C)c(C(=O)NCC[C@@H](C)N2CCC(N(Cc3ccsc3)C(=O)NOC)CC2)c(C)n1.

What is the InChIKey of 5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide?

The InChIKey is AHNFZHQGWMUHDQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H42N6O4S/c1-6-11-29-26(35)24-16-19(2)25(21(4)31-24)27(36)30-12-7-20(3)33-13-8-23(9-14-33)34(28(37)32-38-5)17-22-10-15-39-18-22/h10,15-16,18,20,23H,6-9,11-14,17H2,1-5H3,(H,29,35)(H,30,36)(H,32,37)/t20-/m1/s1.

What are the key properties of 5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide?

5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide has a molecular weight of 558.75 g/mol, XLogP of 3.65, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide is sourced from PubChem (CID 143378917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).