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

C19H22ClN7O3S2 — CID 58357235

IUPACN-[5-[6-chloro-5-[(4-methylpiperazin-1-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)CN4CCN(C)CC4)c3)nc2s1
InChIInChI=1S/C19H22ClN7O3S2/c1-12(28)22-19-24-15-4-3-14(23-18(15)31-19)13-9-16(17(20)21-10-13)25-32(29,30)11-27-7-5-26(2)6-8-27/h3-4,9-10,25H,5-8,11H2,1-2H3,(H,22,24,28)
InChIKeyNPDAGORVZUDAAN-UHFFFAOYSA-N
MW496.02 g/mol
LogP2.31
Rot. Bonds6

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

N-[5-[6-chloro-5-[(4-methylpiperazin-1-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide (PubChem CID 58357235) has the molecular formula C19H22ClN7O3S2 and a molecular weight of 496.02 g/mol. Its IUPAC name is N-[5-[6-chloro-5-[(4-methylpiperazin-1-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[6-chloro-5-[(4-methylpiperazin-1-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
PubChem CID58357235
Molecular FormulaC19H22ClN7O3S2
Molecular Weight496.02 g/mol
Exact Mass495.09
IUPAC NameN-[5-[6-chloro-5-[(4-methylpiperazin-1-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)CN4CCN(C)CC4)c3)nc2s1
InChIInChI=1S/C19H22ClN7O3S2/c1-12(28)22-19-24-15-4-3-14(23-18(15)31-19)13-9-16(17(20)21-10-13)25-32(29,30)11-27-7-5-26(2)6-8-27/h3-4,9-10,25H,5-8,11H2,1-2H3,(H,22,24,28)
InChIKeyNPDAGORVZUDAAN-UHFFFAOYSA-N
XLogP2.31
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.02
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(4-methylpiperazin-1-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?
The IUPAC name of N-[5-[6-chloro-5-[(4-methylpiperazin-1-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide (CID 58357235) is N-[5-[6-chloro-5-[(4-methylpiperazin-1-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-[(4-methylpiperazin-1-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?
The canonical SMILES for N-[5-[6-chloro-5-[(4-methylpiperazin-1-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)CN4CCN(C)CC4)c3)nc2s1.
What is the InChIKey of N-[5-[6-chloro-5-[(4-methylpiperazin-1-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?
The InChIKey is NPDAGORVZUDAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O3S2/c1-12(28)22-19-24-15-4-3-14(23-18(15)31-19)13-9-16(17(20)21-10-13)25-32(29,30)11-27-7-5-26(2)6-8-27/h3-4,9-10,25H,5-8,11H2,1-2H3,(H,22,24,28).
What are the key properties of N-[5-[6-chloro-5-[(4-methylpiperazin-1-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?
N-[5-[6-chloro-5-[(4-methylpiperazin-1-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide has a molecular weight of 496.02 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-chloro-5-[(4-methylpiperazin-1-yl)methylsulfonylamino]-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide is sourced from PubChem (CID 58357235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).