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

C20H20ClN3O3S2 — CID 20874999

IUPACN-[(2-chlorophenyl)methyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
SMILESO=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCc1ccccc1Cl
InChIInChI=1S/C20H20ClN3O3S2/c21-16-4-2-1-3-14(16)10-22-19(25)9-13-5-7-15(8-6-13)23-20-24-17-11-29(26,27)12-18(17)28-20/h1-8,17-18H,9-12H2,(H,22,25)(H,23,24)
InChIKeyGOXPIKLQOUMMNN-UHFFFAOYSA-N
MW449.99 g/mol
LogP2.88
Rot. Bonds5

About 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

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 (PubChem CID 20874999) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
PubChem CID20874999
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
SMILESO=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCc1ccccc1Cl
InChIInChI=1S/C20H20ClN3O3S2/c21-16-4-2-1-3-14(16)10-22-19(25)9-13-5-7-15(8-6-13)23-20-24-17-11-29(26,27)12-18(17)28-20/h1-8,17-18H,9-12H2,(H,22,25)(H,23,24)
InChIKeyGOXPIKLQOUMMNN-UHFFFAOYSA-N
XLogP2.88
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
2-{4-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl}-N~1~-(4-methylphenethyl)acetamide
CID 20875024
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
CID 3607666
[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
CID 3612823
4-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide
CID 4176498
2-[4-[(5,5-diketo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl)amino]phenyl]-N-(m-tolyl)acetamide
CID 20874992
2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
CID 20875026
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[(4-methylphenyl)methyl]benzamide
CID 22588432
4-({5,5-dioxo-3aH,4H,6H,6aH-5lambda6-thieno[3,4-d][1,3]thiazol-2-yl}amino)-N-(1-phenylethyl)benzamide
CID 22588435
4-[(5,5-diketo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide
CID 22588472
N-(4-chlorophenyl)-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
CID 24789583
3-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide
CID 24789590

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCc1ccccc1Cl.
What is the InChIKey of 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?
The InChIKey is GOXPIKLQOUMMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c21-16-4-2-1-3-14(16)10-22-19(25)9-13-5-7-15(8-6-13)23-20-24-17-11-29(26,27)12-18(17)28-20/h1-8,17-18H,9-12H2,(H,22,25)(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 449.99 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20874999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).