2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

C22H17N3O3S2 — CID 26953299

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
SMILESCc1nc(-c2ccc(NC(=O)CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cs1
InChIInChI=1S/C22H17N3O3S2/c1-14-23-18(13-29-14)15-8-10-17(11-9-15)24-21(26)12-25-19-6-2-4-16-5-3-7-20(22(16)19)30(25,27)28/h2-11,13H,12H2,1H3,(H,24,26)
InChIKeyPMOPKGWRZJWUSE-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.42
Rot. Bonds4

About 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide (PubChem CID 26953299) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
PubChem CID26953299
Molecular FormulaC22H17N3O3S2
Molecular Weight435.53 g/mol
Exact Mass435.07
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
SMILESCc1nc(-c2ccc(NC(=O)CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cs1
InChIInChI=1S/C22H17N3O3S2/c1-14-23-18(13-29-14)15-8-10-17(11-9-15)24-21(26)12-25-19-6-2-4-16-5-3-7-20(22(16)19)30(25,27)28/h2-11,13H,12H2,1H3,(H,24,26)
InChIKeyPMOPKGWRZJWUSE-UHFFFAOYSA-N
XLogP4.42
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]acetamide
CID 55340324
N-[4-[(2R)-butan-2-yl]phenyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 1154525
N-[4-(diethylsulfamoyl)phenyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 4257640
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methoxyacetamide
CID 47129391
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 55732033
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 7961520
2-methoxy-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 51239098
3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 108727345
3-amino-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride
CID 119694022
2-(2,6-dioxo-4-phenylpiperidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 46970977
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 55732720
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-oxo-4-phenylbutanamide
CID 8534002

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?
The IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide (CID 26953299) is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?
The canonical SMILES for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide is Cc1nc(-c2ccc(NC(=O)CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cs1.
What is the InChIKey of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?
The InChIKey is PMOPKGWRZJWUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c1-14-23-18(13-29-14)15-8-10-17(11-9-15)24-21(26)12-25-19-6-2-4-16-5-3-7-20(22(16)19)30(25,27)28/h2-11,13H,12H2,1H3,(H,24,26).
What are the key properties of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide has a molecular weight of 435.53 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 26953299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).