N-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-yl]cycloheptanecarboxamide

C22H25N3O3S — CID 118714165

IUPACN-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-yl]cycloheptanecarboxamide
SMILESCOc1ccc(-c2cnc3snc(NC(=O)C4CCCCCC4)c3c2)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-27-18-10-9-15(12-19(18)28-2)16-11-17-20(25-29-22(17)23-13-16)24-21(26)14-7-5-3-4-6-8-14/h9-14H,3-8H2,1-2H3,(H,24,25,26)
InChIKeyLFCLOZYBTATOAJ-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.28
Rot. Bonds5

About N-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-yl]cycloheptanecarboxamide

N-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-yl]cycloheptanecarboxamide (PubChem CID 118714165) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-yl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-yl]cycloheptanecarboxamide
PubChem CID118714165
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-yl]cycloheptanecarboxamide
SMILESCOc1ccc(-c2cnc3snc(NC(=O)C4CCCCCC4)c3c2)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-27-18-10-9-15(12-19(18)28-2)16-11-17-20(25-29-22(17)23-13-16)24-21(26)14-7-5-3-4-6-8-14/h9-14H,3-8H2,1-2H3,(H,24,25,26)
InChIKeyLFCLOZYBTATOAJ-UHFFFAOYSA-N
XLogP5.28
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-yl]cycloheptanecarboxamide?
The IUPAC name of N-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-yl]cycloheptanecarboxamide (CID 118714165) is N-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-yl]cycloheptanecarboxamide.
What is the SMILES notation for N-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-yl]cycloheptanecarboxamide?
The canonical SMILES for N-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-yl]cycloheptanecarboxamide is COc1ccc(-c2cnc3snc(NC(=O)C4CCCCCC4)c3c2)cc1OC.
What is the InChIKey of N-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-yl]cycloheptanecarboxamide?
The InChIKey is LFCLOZYBTATOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-27-18-10-9-15(12-19(18)28-2)16-11-17-20(25-29-22(17)23-13-16)24-21(26)14-7-5-3-4-6-8-14/h9-14H,3-8H2,1-2H3,(H,24,25,26).
What are the key properties of N-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-yl]cycloheptanecarboxamide?
N-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-yl]cycloheptanecarboxamide has a molecular weight of 411.53 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-yl]cycloheptanecarboxamide is sourced from PubChem (CID 118714165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).