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

C22H25N3O3S2 — CID 20875024

IUPAC2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-[2-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc(CCNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1
InChIInChI=1S/C22H25N3O3S2/c1-15-2-4-16(5-3-15)10-11-23-21(26)12-17-6-8-18(9-7-17)24-22-25-19-13-30(27,28)14-20(19)29-22/h2-9,19-20H,10-14H2,1H3,(H,23,26)(H,24,25)
InChIKeyXELXKGWYBRYUJB-UHFFFAOYSA-N
MW443.59 g/mol
LogP2.58
Rot. Bonds6

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

2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-[2-(4-methylphenyl)ethyl]acetamide (PubChem CID 20875024) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-[2-(4-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-[2-(4-methylphenyl)ethyl]acetamide
PubChem CID20875024
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-[2-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc(CCNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1
InChIInChI=1S/C22H25N3O3S2/c1-15-2-4-16(5-3-15)10-11-23-21(26)12-17-6-8-18(9-7-17)24-22-25-19-13-30(27,28)14-20(19)29-22/h2-9,19-20H,10-14H2,1H3,(H,23,26)(H,24,25)
InChIKeyXELXKGWYBRYUJB-UHFFFAOYSA-N
XLogP2.58
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-[2-(4-methylphenyl)ethyl]acetamide with MolForge

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Related Compounds

2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide
CID 20874995
N-[(2-chlorophenyl)methyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
CID 20874999
[4-[(5,5-Dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22588447
N-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 664826
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
CID 3607666
N-benzyl-4-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide
CID 4176381
(4-Benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
CID 4176489
4-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide
CID 4176498
N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4853063
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
CID 5163063
3-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-methylcyclohexyl)benzamide
CID 6620108
(4-((5,5-Dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl)amino)phenyl)(4-(2-fluorophenyl)piperazin-1-yl)methanone
CID 18559510

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-[2-(4-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-[2-(4-methylphenyl)ethyl]acetamide (CID 20875024) is 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-[2-(4-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-[2-(4-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-[2-(4-methylphenyl)ethyl]acetamide is Cc1ccc(CCNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1.
What is the InChIKey of 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-[2-(4-methylphenyl)ethyl]acetamide?
The InChIKey is XELXKGWYBRYUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-15-2-4-16(5-3-15)10-11-23-21(26)12-17-6-8-18(9-7-17)24-22-25-19-13-30(27,28)14-20(19)29-22/h2-9,19-20H,10-14H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-[2-(4-methylphenyl)ethyl]acetamide?
2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-[2-(4-methylphenyl)ethyl]acetamide has a molecular weight of 443.59 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-[2-(4-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 20875024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).