N-[5-[6-chloro-5-[(1-methylpiperidin-4-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide

C20H23ClN6O3S2 — CID 44623500

IUPACN-[5-[6-chloro-5-[(1-methylpiperidin-4-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)CC4CCN(C)CC4)c3)nc2s1
InChIInChI=1S/C20H23ClN6O3S2/c1-12(28)23-20-25-16-4-3-15(24-19(16)31-20)14-9-17(18(21)22-10-14)26-32(29,30)11-13-5-7-27(2)8-6-13/h3-4,9-10,13,26H,5-8,11H2,1-2H3,(H,23,25,28)
InChIKeyFXWZIKZVRDOMEW-UHFFFAOYSA-N
MW495.03 g/mol
LogP3.45
Rot. Bonds6

About N-[5-[6-chloro-5-[(1-methylpiperidin-4-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide

N-[5-[6-chloro-5-[(1-methylpiperidin-4-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide (PubChem CID 44623500) has the molecular formula C20H23ClN6O3S2 and a molecular weight of 495.03 g/mol. Its IUPAC name is N-[5-[6-chloro-5-[(1-methylpiperidin-4-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[6-chloro-5-[(1-methylpiperidin-4-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
PubChem CID44623500
Molecular FormulaC20H23ClN6O3S2
Molecular Weight495.03 g/mol
Exact Mass494.10
IUPAC NameN-[5-[6-chloro-5-[(1-methylpiperidin-4-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)CC4CCN(C)CC4)c3)nc2s1
InChIInChI=1S/C20H23ClN6O3S2/c1-12(28)23-20-25-16-4-3-15(24-19(16)31-20)14-9-17(18(21)22-10-14)26-32(29,30)11-13-5-7-27(2)8-6-13/h3-4,9-10,13,26H,5-8,11H2,1-2H3,(H,23,25,28)
InChIKeyFXWZIKZVRDOMEW-UHFFFAOYSA-N
XLogP3.45
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-chloro-5-[(1-methylpiperidin-4-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?
The IUPAC name of N-[5-[6-chloro-5-[(1-methylpiperidin-4-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide (CID 44623500) is N-[5-[6-chloro-5-[(1-methylpiperidin-4-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide.
What is the SMILES notation for N-[5-[6-chloro-5-[(1-methylpiperidin-4-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?
The canonical SMILES for N-[5-[6-chloro-5-[(1-methylpiperidin-4-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)CC4CCN(C)CC4)c3)nc2s1.
What is the InChIKey of N-[5-[6-chloro-5-[(1-methylpiperidin-4-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?
The InChIKey is FXWZIKZVRDOMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O3S2/c1-12(28)23-20-25-16-4-3-15(24-19(16)31-20)14-9-17(18(21)22-10-14)26-32(29,30)11-13-5-7-27(2)8-6-13/h3-4,9-10,13,26H,5-8,11H2,1-2H3,(H,23,25,28).
What are the key properties of N-[5-[6-chloro-5-[(1-methylpiperidin-4-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?
N-[5-[6-chloro-5-[(1-methylpiperidin-4-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide has a molecular weight of 495.03 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-chloro-5-[(1-methylpiperidin-4-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide is sourced from PubChem (CID 44623500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).