3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide

C20H26ClN3O3S2 — CID 6591904

IUPAC3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide
SMILESO=C(NC1CCCCCCC1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1
InChIInChI=1S/C20H26ClN3O3S2/c21-15-9-8-13(19(25)22-14-6-4-2-1-3-5-7-14)10-16(15)23-20-24-17-11-29(26,27)12-18(17)28-20/h8-10,14,17-18H,1-7,11-12H2,(H,22,25)(H,23,24)/t17-,18-/m0/s1
InChIKeyVOPDNXIZBQSRRY-ROUUACIJSA-N
MW456.03 g/mol
LogP3.86
Rot. Bonds3

About 3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide

3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide (PubChem CID 6591904) has the molecular formula C20H26ClN3O3S2 and a molecular weight of 456.03 g/mol. Its IUPAC name is 3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide.

Molecular Properties

Compound Name3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide
PubChem CID6591904
Molecular FormulaC20H26ClN3O3S2
Molecular Weight456.03 g/mol
Exact Mass455.11
IUPAC Name3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide
SMILESO=C(NC1CCCCCCC1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1
InChIInChI=1S/C20H26ClN3O3S2/c21-15-9-8-13(19(25)22-14-6-4-2-1-3-5-7-14)10-16(15)23-20-24-17-11-29(26,27)12-18(17)28-20/h8-10,14,17-18H,1-7,11-12H2,(H,22,25)(H,23,24)/t17-,18-/m0/s1
InChIKeyVOPDNXIZBQSRRY-ROUUACIJSA-N
XLogP3.86
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.03
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide with MolForge

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Related Compounds

N-cyclopropyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylbenzamide
CID 46258588
4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
CID 53337891
[4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 4180498
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CID 4178607
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
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methyl-N-(2-methylpropyl)benzamide
CID 22588504
4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 98476585
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(3-methoxypropyl)-4-methylbenzamide
CID 46258585
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methyl-N-(4-phenylbutan-2-yl)benzamide
CID 20875061
3-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]benzamide
CID 124772361
N-(3-chloro-4-methoxyphenyl)-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
CID 46369243
3-bromo-4-chloro-N-cycloheptylbenzamide
CID 107999241

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide?
The IUPAC name of 3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide (CID 6591904) is 3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide.
What is the SMILES notation for 3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide?
The canonical SMILES for 3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide is O=C(NC1CCCCCCC1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1.
What is the InChIKey of 3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide?
The InChIKey is VOPDNXIZBQSRRY-ROUUACIJSA-N. The full InChI is InChI=1S/C20H26ClN3O3S2/c21-15-9-8-13(19(25)22-14-6-4-2-1-3-5-7-14)10-16(15)23-20-24-17-11-29(26,27)12-18(17)28-20/h8-10,14,17-18H,1-7,11-12H2,(H,22,25)(H,23,24)/t17-,18-/m0/s1.
What are the key properties of 3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide?
3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide has a molecular weight of 456.03 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-cyclooctylbenzamide is sourced from PubChem (CID 6591904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).