N-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine

C25H27N5O4S — CID 169217637

IUPACN-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine
SMILESCOc1cccc(OC)c1SNc1noc2nc(-c3cccc(N4CCNCC4)c3)cc(OC)c12
InChIInChI=1S/C25H27N5O4S/c1-31-19-8-5-9-20(32-2)23(19)35-29-24-22-21(33-3)15-18(27-25(22)34-28-24)16-6-4-7-17(14-16)30-12-10-26-11-13-30/h4-9,14-15,26H,10-13H2,1-3H3,(H,28,29)
InChIKeyVNKONGYBLMVUHE-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.44
Rot. Bonds8

About N-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine

N-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine (PubChem CID 169217637) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine
PubChem CID169217637
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC NameN-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine
SMILESCOc1cccc(OC)c1SNc1noc2nc(-c3cccc(N4CCNCC4)c3)cc(OC)c12
InChIInChI=1S/C25H27N5O4S/c1-31-19-8-5-9-20(32-2)23(19)35-29-24-22-21(33-3)15-18(27-25(22)34-28-24)16-6-4-7-17(14-16)30-12-10-26-11-13-30/h4-9,14-15,26H,10-13H2,1-3H3,(H,28,29)
InChIKeyVNKONGYBLMVUHE-UHFFFAOYSA-N
XLogP4.44
TPSA93.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(1-(3-methoxyphenyl)piperazine);dihydrochloride
CID 70182951
N-[6-(azetidin-1-yl)-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 166133355
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
1-(3,4-dimethoxyphenyl)piperazine;dihydrochloride
CID 22625407
1-[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]piperazine
CID 31074314
2-methoxy-6-(3-pyrrolidin-1-ylphenyl)pyridine
CID 168513130
5-(3-piperazin-1-ylphenyl)-3-pyridin-3-yl-1,2,4-oxadiazole;dihydrochloride
CID 67345132
1-[3-(3-fluorophenyl)phenyl]piperazine
CID 82088997
1-(3-ethylphenyl)piperazine;hydrochloride
CID 19911472
4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 90388512
1-(3-pyridin-3-ylphenyl)piperazine
CID 150431219
4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 44816276

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine?
The IUPAC name of N-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine (CID 169217637) is N-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine.
What is the SMILES notation for N-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine?
The canonical SMILES for N-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine is COc1cccc(OC)c1SNc1noc2nc(-c3cccc(N4CCNCC4)c3)cc(OC)c12.
What is the InChIKey of N-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine?
The InChIKey is VNKONGYBLMVUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-31-19-8-5-9-20(32-2)23(19)35-29-24-22-21(33-3)15-18(27-25(22)34-28-24)16-6-4-7-17(14-16)30-12-10-26-11-13-30/h4-9,14-15,26H,10-13H2,1-3H3,(H,28,29).
What are the key properties of N-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine?
N-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine has a molecular weight of 493.59 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine is sourced from PubChem (CID 169217637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).