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

C24H29N3O5S2 — CID 4185070

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
SMILESCCOc1ccc(CCNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1OCC
InChIInChI=1S/C24H29N3O5S2/c1-3-31-20-10-5-16(13-21(20)32-4-2)11-12-25-23(28)17-6-8-18(9-7-17)26-24-27-19-14-34(29,30)15-22(19)33-24/h5-10,13,19,22H,3-4,11-12,14-15H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyVPHRVYADHLHMOF-UHFFFAOYSA-N
MW503.65 g/mol
LogP3.14
Rot. Bonds9

About 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

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 (PubChem CID 4185070) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
PubChem CID4185070
Molecular FormulaC24H29N3O5S2
Molecular Weight503.65 g/mol
Exact Mass503.15
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
SMILESCCOc1ccc(CCNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1OCC
InChIInChI=1S/C24H29N3O5S2/c1-3-31-20-10-5-16(13-21(20)32-4-2)11-12-25-23(28)17-6-8-18(9-7-17)26-24-27-19-14-34(29,30)15-22(19)33-24/h5-10,13,19,22H,3-4,11-12,14-15H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyVPHRVYADHLHMOF-UHFFFAOYSA-N
XLogP3.14
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 6591937
3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[2-(4-ethoxyphenyl)ethyl]-4-methylbenzamide
CID 41111211
3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3,3-diethoxypropyl)benzamide
CID 41109761
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide
CID 6621295
4-(aminomethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119264756
N-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide
CID 22588443
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
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
3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[2-(3-methylthiophen-2-yl)ethyl]benzamide
CID 92693730
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
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 26120167

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(CCNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1OCC.
What is the InChIKey of 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?
The InChIKey is VPHRVYADHLHMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-3-31-20-10-5-16(13-21(20)32-4-2)11-12-25-23(28)17-6-8-18(9-7-17)26-24-27-19-14-34(29,30)15-22(19)33-24/h5-10,13,19,22H,3-4,11-12,14-15H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 503.65 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4185070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).