4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propyl-3,6-dihydro-2H-pyridine-1-carboxamide;2-methylnonane

C33H46N6OS — CID 143483295

About 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propyl-3,6-dihydro-2H-pyridine-1-carboxamide;2-methylnonane

4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propyl-3,6-dihydro-2H-pyridine-1-carboxamide;2-methylnonane (PubChem CID 143483295) has the molecular formula C33H46N6OS and a molecular weight of 574.84 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propyl-3,6-dihydro-2H-pyridine-1-carboxamide;2-methylnonane.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propyl-3,6-dihydro-2H-pyridine-1-carboxamide;2-methylnonane
• PubChem CID: 143483295
• Molecular Formula: C33H46N6OS
• Molecular Weight: 574.84 g/mol
• Exact Mass: 574.35
• IUPAC Name: 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propyl-3,6-dihydro-2H-pyridine-1-carboxamide;2-methylnonane
• SMILES: CCCCCCCC(C)C.CCCNC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1
• InChI: InChI=1S/C23H24N6OS.C10H22/c1-2-8-25-23(30)29-10-6-15(7-11-29)20-13-17-18(5-9-24-22(17)28-20)27-16-3-4-19-21(12-16)31-14-26-19;1-4-5-6-7-8-9-10(2)3/h3-6,9,12-14H,2,7-8,10-11H2,1H3,(H,25,30)(H2,24,27,28);10H,4-9H2,1-3H3
• InChIKey: YAACAKFMLLLMMP-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.84
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-propyl-3,6-dihydro-2H-pyridine-1-carboxamide;2-methylnonane?

The IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propyl-3,6-dihydro-2H-pyridine-1-carboxamide;2-methylnonane (CID 143483295) is 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propyl-3,6-dihydro-2H-pyridine-1-carboxamide;2-methylnonane.

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

The canonical SMILES for 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propyl-3,6-dihydro-2H-pyridine-1-carboxamide;2-methylnonane is CCCCCCCC(C)C.CCCNC(=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-propyl-3,6-dihydro-2H-pyridine-1-carboxamide;2-methylnonane?

The InChIKey is YAACAKFMLLLMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS.C10H22/c1-2-8-25-23(30)29-10-6-15(7-11-29)20-13-17-18(5-9-24-22(17)28-20)27-16-3-4-19-21(12-16)31-14-26-19;1-4-5-6-7-8-9-10(2)3/h3-6,9,12-14H,2,7-8,10-11H2,1H3,(H,25,30)(H2,24,27,28);10H,4-9H2,1-3H3.

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

4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propyl-3,6-dihydro-2H-pyridine-1-carboxamide;2-methylnonane has a molecular weight of 574.84 g/mol, XLogP of 9.13, 11 rotatable bonds, 3 hydrogen bond donors, and 5 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-propyl-3,6-dihydro-2H-pyridine-1-carboxamide;2-methylnonane is sourced from PubChem (CID 143483295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).