4-(1,3-benzothiazol-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C25H29N5OS — CID 58867017

About 4-(1,3-benzothiazol-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-(1,3-benzothiazol-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 58867017) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(1,3-benzothiazol-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 58867017
• Molecular Formula: C25H29N5OS
• Molecular Weight: 447.61 g/mol
• Exact Mass: 447.21
• IUPAC Name: 4-(1,3-benzothiazol-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: CN(C)C1CCN(c2ccc(NC(=O)N3CC=C(c4nc5ccccc5s4)CC3)cc2)C1
• InChI: InChI=1S/C25H29N5OS/c1-28(2)21-13-16-30(17-21)20-9-7-19(8-10-20)26-25(31)29-14-11-18(12-15-29)24-27-22-5-3-4-6-23(22)32-24/h3-11,21H,12-17H2,1-2H3,(H,26,31)
• InChIKey: WROOUCZNXKBIDJ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.61
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 58867017) is 4-(1,3-benzothiazol-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is CN(C)C1CCN(c2ccc(NC(=O)N3CC=C(c4nc5ccccc5s4)CC3)cc2)C1.

What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is WROOUCZNXKBIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-28(2)21-13-16-30(17-21)20-9-7-19(8-10-20)26-25(31)29-14-11-18(12-15-29)24-27-22-5-3-4-6-23(22)32-24/h3-11,21H,12-17H2,1-2H3,(H,26,31).

What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

4-(1,3-benzothiazol-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 447.61 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzothiazol-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 58867017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).