N-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide

C21H23N3O5S2 — CID 20874987

IUPACN-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1
InChIInChI=1S/C21H23N3O5S2/c1-28-15-7-8-18(29-2)16(10-15)23-20(25)9-13-3-5-14(6-4-13)22-21-24-17-11-31(26,27)12-19(17)30-21/h3-8,10,17,19H,9,11-12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyNQWXIPDTMVNCLF-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.57
Rot. Bonds6

About N-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide

N-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide (PubChem CID 20874987) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
PubChem CID20874987
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1
InChIInChI=1S/C21H23N3O5S2/c1-28-15-7-8-18(29-2)16(10-15)23-20(25)9-13-3-5-14(6-4-13)22-21-24-17-11-31(26,27)12-19(17)30-21/h3-8,10,17,19H,9,11-12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyNQWXIPDTMVNCLF-UHFFFAOYSA-N
XLogP2.57
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclooctyl-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
CID 20875023
2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone
CID 6591931
2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(pyridin-2-ylmethyl)acetamide
CID 20874986
N-butyl-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-methylacetamide
CID 20875034
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
CID 4185070
N-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24535021
[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 4178598
N-[6-(2,5-dimethoxyanilino)-3-pyridinyl]-2-(4-methoxyphenyl)acetamide
CID 113019975
2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 92666945
2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 95394838
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-pentylbenzamide
CID 4176379
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide (CID 20874987) is N-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide is COc1ccc(OC)c(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide?
The InChIKey is NQWXIPDTMVNCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-28-15-7-8-18(29-2)16(10-15)23-20(25)9-13-3-5-14(6-4-13)22-21-24-17-11-31(26,27)12-19(17)30-21/h3-8,10,17,19H,9,11-12H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide has a molecular weight of 461.57 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 20874987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).