2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride

C23H26ClN5O6S2 — CID 169078957

IUPAC2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3nc(N4CCNCC4)cs3)cc(OC)c12.Cl
InChIInChI=1S/C23H25N5O6S2.ClH/c1-31-15-5-4-6-16(32-2)21(15)36(29,30)27-22-20-17(33-3)11-14(12-18(20)34-26-22)23-25-19(13-35-23)28-9-7-24-8-10-28;/h4-6,11-13,24H,7-10H2,1-3H3,(H,26,27);1H
InChIKeyYINHKLQIVYTVQC-UHFFFAOYSA-N
MW568.08 g/mol
LogP3.61
Rot. Bonds8

About 2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride

2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride (PubChem CID 169078957) has the molecular formula C23H26ClN5O6S2 and a molecular weight of 568.08 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride
PubChem CID169078957
Molecular FormulaC23H26ClN5O6S2
Molecular Weight568.08 g/mol
Exact Mass567.10
IUPAC Name2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3nc(N4CCNCC4)cs3)cc(OC)c12.Cl
InChIInChI=1S/C23H25N5O6S2.ClH/c1-31-15-5-4-6-16(32-2)21(15)36(29,30)27-22-20-17(33-3)11-14(12-18(20)34-26-22)23-25-19(13-35-23)28-9-7-24-8-10-28;/h4-6,11-13,24H,7-10H2,1-3H3,(H,26,27);1H
InChIKeyYINHKLQIVYTVQC-UHFFFAOYSA-N
XLogP3.61
TPSA128.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.08
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride (CID 169078957) is 2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3nc(N4CCNCC4)cs3)cc(OC)c12.Cl.
What is the InChIKey of 2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride?
The InChIKey is YINHKLQIVYTVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6S2.ClH/c1-31-15-5-4-6-16(32-2)21(15)36(29,30)27-22-20-17(33-3)11-14(12-18(20)34-26-22)23-25-19(13-35-23)28-9-7-24-8-10-28;/h4-6,11-13,24H,7-10H2,1-3H3,(H,26,27);1H.
What are the key properties of 2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride?
2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride has a molecular weight of 568.08 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 169078957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).