N-(2-morpholin-4-yl-5-piperidin-1-yl-1,3-benzothiazol-6-yl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide

C28H28N6O3S — CID 126511336

IUPACN-(2-morpholin-4-yl-5-piperidin-1-yl-1,3-benzothiazol-6-yl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide
SMILESO=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCCCC1)c1ccc(-c2cnc3[nH]ccc3c2)o1
InChIInChI=1S/C28H28N6O3S/c35-27(24-5-4-23(37-24)19-14-18-6-7-29-26(18)30-17-19)31-20-16-25-21(15-22(20)33-8-2-1-3-9-33)32-28(38-25)34-10-12-36-13-11-34/h4-7,14-17H,1-3,8-13H2,(H,29,30)(H,31,35)
InChIKeyDNQJLTIBOYIUHE-UHFFFAOYSA-N
MW528.64 g/mol
LogP5.51
Rot. Bonds5

About N-(2-morpholin-4-yl-5-piperidin-1-yl-1,3-benzothiazol-6-yl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide

N-(2-morpholin-4-yl-5-piperidin-1-yl-1,3-benzothiazol-6-yl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide (PubChem CID 126511336) has the molecular formula C28H28N6O3S and a molecular weight of 528.64 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-5-piperidin-1-yl-1,3-benzothiazol-6-yl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-5-piperidin-1-yl-1,3-benzothiazol-6-yl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide
PubChem CID126511336
Molecular FormulaC28H28N6O3S
Molecular Weight528.64 g/mol
Exact Mass528.19
IUPAC NameN-(2-morpholin-4-yl-5-piperidin-1-yl-1,3-benzothiazol-6-yl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide
SMILESO=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCCCC1)c1ccc(-c2cnc3[nH]ccc3c2)o1
InChIInChI=1S/C28H28N6O3S/c35-27(24-5-4-23(37-24)19-14-18-6-7-29-26(18)30-17-19)31-20-16-25-21(15-22(20)33-8-2-1-3-9-33)32-28(38-25)34-10-12-36-13-11-34/h4-7,14-17H,1-3,8-13H2,(H,29,30)(H,31,35)
InChIKeyDNQJLTIBOYIUHE-UHFFFAOYSA-N
XLogP5.51
TPSA99.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2-morpholin-4-yl-5-piperidin-1-yl-1,3-benzothiazol-6-yl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-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-morpholin-4-yl-5-piperidin-1-yl-1,3-benzothiazol-6-yl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide (CID 126511336) is N-(2-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-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(N3CCOCC3)nc2cc1N1CCCCC1)c1ccc(-c2cnc3[nH]ccc3c2)o1.
What is the InChIKey of N-(2-morpholin-4-yl-5-piperidin-1-yl-1,3-benzothiazol-6-yl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide?
The InChIKey is DNQJLTIBOYIUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3S/c35-27(24-5-4-23(37-24)19-14-18-6-7-29-26(18)30-17-19)31-20-16-25-21(15-22(20)33-8-2-1-3-9-33)32-28(38-25)34-10-12-36-13-11-34/h4-7,14-17H,1-3,8-13H2,(H,29,30)(H,31,35).
What are the key properties of N-(2-morpholin-4-yl-5-piperidin-1-yl-1,3-benzothiazol-6-yl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)furan-2-carboxamide?
N-(2-morpholin-4-yl-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 528.64 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-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 126511336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).