4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C26H31N7OS — CID 58893516

About 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 58893516) has the molecular formula C26H31N7OS and a molecular weight of 489.65 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 58893516
• Molecular Formula: C26H31N7OS
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.23
• IUPAC Name: 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: CC(C)(C)NCCNC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1
• InChI: InChI=1S/C26H31N7OS/c1-26(2,3)30-11-10-28-25(34)33-12-7-17(8-13-33)22-15-19-20(6-9-27-24(19)32-22)31-18-4-5-21-23(14-18)35-16-29-21/h4-7,9,14-16,30H,8,10-13H2,1-3H3,(H,28,34)(H2,27,31,32)
• InChIKey: KNQQPWVQDJJUFD-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 97.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 58893516) is 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is CC(C)(C)NCCNC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1.

What is the InChIKey of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is KNQQPWVQDJJUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7OS/c1-26(2,3)30-11-10-28-25(34)33-12-7-17(8-13-33)22-15-19-20(6-9-27-24(19)32-22)31-18-4-5-21-23(14-18)35-16-29-21/h4-7,9,14-16,30H,8,10-13H2,1-3H3,(H,28,34)(H2,27,31,32).

What are the key properties of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 489.65 g/mol, XLogP of 5.10, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 58893516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).