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

C21H29N3O3S2 — CID 20875023

IUPACN-cyclooctyl-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)NC1CCCCCCC1
InChIInChI=1S/C21H29N3O3S2/c25-20(22-16-6-4-2-1-3-5-7-16)12-15-8-10-17(11-9-15)23-21-24-18-13-29(26,27)14-19(18)28-21/h8-11,16,18-19H,1-7,12-14H2,(H,22,25)(H,23,24)
InChIKeyFFWIJBUAHSVLPK-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.14
Rot. Bonds4

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

N-cyclooctyl-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide (PubChem CID 20875023) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is N-cyclooctyl-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-cyclooctyl-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
PubChem CID20875023
Molecular FormulaC21H29N3O3S2
Molecular Weight435.62 g/mol
Exact Mass435.17
IUPAC NameN-cyclooctyl-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)NC1CCCCCCC1
InChIInChI=1S/C21H29N3O3S2/c25-20(22-16-6-4-2-1-3-5-7-16)12-15-8-10-17(11-9-15)23-21-24-18-13-29(26,27)14-19(18)28-21/h8-11,16,18-19H,1-7,12-14H2,(H,22,25)(H,23,24)
InChIKeyFFWIJBUAHSVLPK-UHFFFAOYSA-N
XLogP3.14
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 98464757
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
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
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
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-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
CID 20874987
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
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide
CID 6621295
4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-[cyclohexyl(propan-2-yl)amino]propyl]benzamide
CID 129426961
4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 2137158
N-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide
CID 22588443

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-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-cyclooctyl-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide (CID 20875023) is N-cyclooctyl-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-cyclooctyl-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-cyclooctyl-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)NC1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide?
The InChIKey is FFWIJBUAHSVLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c25-20(22-16-6-4-2-1-3-5-7-16)12-15-8-10-17(11-9-15)23-21-24-18-13-29(26,27)14-19(18)28-21/h8-11,16,18-19H,1-7,12-14H2,(H,22,25)(H,23,24).
What are the key properties of N-cyclooctyl-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide?
N-cyclooctyl-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 435.62 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-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 20875023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).