N-[(4-methoxyphenyl)methyl]-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide

C22H19N3OS2 — CID 58067337

IUPACN-[(4-methoxyphenyl)methyl]-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide
SMILESCOc1ccc(CNC(=S)Cc2cccc(-c3nc4ccncc4s3)c2)cc1
InChIInChI=1S/C22H19N3OS2/c1-26-18-7-5-15(6-8-18)13-24-21(27)12-16-3-2-4-17(11-16)22-25-19-9-10-23-14-20(19)28-22/h2-11,14H,12-13H2,1H3,(H,24,27)
InChIKeyZEJKOBNZHKQERN-UHFFFAOYSA-N
MW405.55 g/mol
LogP5.03
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide

N-[(4-methoxyphenyl)methyl]-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide (PubChem CID 58067337) has the molecular formula C22H19N3OS2 and a molecular weight of 405.55 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide
PubChem CID58067337
Molecular FormulaC22H19N3OS2
Molecular Weight405.55 g/mol
Exact Mass405.10
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide
SMILESCOc1ccc(CNC(=S)Cc2cccc(-c3nc4ccncc4s3)c2)cc1
InChIInChI=1S/C22H19N3OS2/c1-26-18-7-5-15(6-8-18)13-24-21(27)12-16-3-2-4-17(11-16)22-25-19-9-10-23-14-20(19)28-22/h2-11,14H,12-13H2,1H3,(H,24,27)
InChIKeyZEJKOBNZHKQERN-UHFFFAOYSA-N
XLogP5.03
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide
CID 58067377
2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 79518402
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7706771
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
2-naphthalen-2-yl-[1,3]thiazolo[5,4-c]pyridine
CID 170404333
2-(3-methylphenoxy)-N-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]acetamide
CID 143409048
N-[(4-methoxyphenyl)methyl]-2-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetamide
CID 110329472
N-benzyl-2-(2-phenyl-1,3-benzothiazol-5-yl)acetamide
CID 1069055
2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 117093251
N-[(4-methoxyphenyl)methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470194
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide
CID 3311571
6-methoxy-2-(3-methylphenyl)-1,3-benzothiazole
CID 25232186

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide (CID 58067337) is N-[(4-methoxyphenyl)methyl]-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide is COc1ccc(CNC(=S)Cc2cccc(-c3nc4ccncc4s3)c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide?
The InChIKey is ZEJKOBNZHKQERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS2/c1-26-18-7-5-15(6-8-18)13-24-21(27)12-16-3-2-4-17(11-16)22-25-19-9-10-23-14-20(19)28-22/h2-11,14H,12-13H2,1H3,(H,24,27).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide?
N-[(4-methoxyphenyl)methyl]-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide has a molecular weight of 405.55 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide is sourced from PubChem (CID 58067337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).