N-[2-(2-hydroxyethylamino)-5-piperidin-1-yl-1,3-benzothiazol-6-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide

C26H26N6O3S — CID 126557624

About N-[2-(2-hydroxyethylamino)-5-piperidin-1-yl-1,3-benzothiazol-6-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide

N-[2-(2-hydroxyethylamino)-5-piperidin-1-yl-1,3-benzothiazol-6-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide (PubChem CID 126557624) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[2-(2-hydroxyethylamino)-5-piperidin-1-yl-1,3-benzothiazol-6-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-hydroxyethylamino)-5-piperidin-1-yl-1,3-benzothiazol-6-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide
• PubChem CID: 126557624
• Molecular Formula: C26H26N6O3S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.18
• IUPAC Name: N-[2-(2-hydroxyethylamino)-5-piperidin-1-yl-1,3-benzothiazol-6-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide
• SMILES: O=C(Nc1cc2sc(NCCO)nc2cc1N1CCCCC1)c1ccc(-c2cnc3[nH]ccc3c2)o1
• InChI: InChI=1S/C26H26N6O3S/c33-11-8-28-26-31-19-13-20(32-9-2-1-3-10-32)18(14-23(19)36-26)30-25(34)22-5-4-21(35-22)17-12-16-6-7-27-24(16)29-15-17/h4-7,12-15,33H,1-3,8-11H2,(H,27,29)(H,28,31)(H,30,34)
• InChIKey: UHGGDMCYGJKILL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 119.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethylamino)-5-piperidin-1-yl-1,3-benzothiazol-6-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide?

The IUPAC name of N-[2-(2-hydroxyethylamino)-5-piperidin-1-yl-1,3-benzothiazol-6-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide (CID 126557624) is N-[2-(2-hydroxyethylamino)-5-piperidin-1-yl-1,3-benzothiazol-6-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide.

What is the SMILES notation for N-[2-(2-hydroxyethylamino)-5-piperidin-1-yl-1,3-benzothiazol-6-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide?

The canonical SMILES for N-[2-(2-hydroxyethylamino)-5-piperidin-1-yl-1,3-benzothiazol-6-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide is O=C(Nc1cc2sc(NCCO)nc2cc1N1CCCCC1)c1ccc(-c2cnc3[nH]ccc3c2)o1.

What is the InChIKey of N-[2-(2-hydroxyethylamino)-5-piperidin-1-yl-1,3-benzothiazol-6-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide?

The InChIKey is UHGGDMCYGJKILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c33-11-8-28-26-31-19-13-20(32-9-2-1-3-10-32)18(14-23(19)36-26)30-25(34)22-5-4-21(35-22)17-12-16-6-7-27-24(16)29-15-17/h4-7,12-15,33H,1-3,8-11H2,(H,27,29)(H,28,31)(H,30,34).

What are the key properties of N-[2-(2-hydroxyethylamino)-5-piperidin-1-yl-1,3-benzothiazol-6-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide?

N-[2-(2-hydroxyethylamino)-5-piperidin-1-yl-1,3-benzothiazol-6-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide has a molecular weight of 502.60 g/mol, XLogP of 5.08, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-hydroxyethylamino)-5-piperidin-1-yl-1,3-benzothiazol-6-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide is sourced from PubChem (CID 126557624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).