N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide

C30H31N3O6S2 — CID 18900755

IUPACN-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1)C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1
InChIInChI=1S/C30H31N3O6S2/c1-6-26(28(34)33-30-32-21(17-40-30)18-13-14-22(36-2)25(15-18)39-5)41-20-10-7-9-19(16-20)31-29(35)27-23(37-3)11-8-12-24(27)38-4/h7-17,26H,6H2,1-5H3,(H,31,35)(H,32,33,34)
InChIKeyCKHHJJBGAHBICO-UHFFFAOYSA-N
MW593.73 g/mol
LogP6.61
Rot. Bonds12

About N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide

N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (PubChem CID 18900755) has the molecular formula C30H31N3O6S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
PubChem CID18900755
Molecular FormulaC30H31N3O6S2
Molecular Weight593.73 g/mol
Exact Mass593.17
IUPAC NameN-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1)C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1
InChIInChI=1S/C30H31N3O6S2/c1-6-26(28(34)33-30-32-21(17-40-30)18-13-14-22(36-2)25(15-18)39-5)41-20-10-7-9-19(16-20)31-29(35)27-23(37-3)11-8-12-24(27)38-4/h7-17,26H,6H2,1-5H3,(H,31,35)(H,32,33,34)
InChIKeyCKHHJJBGAHBICO-UHFFFAOYSA-N
XLogP6.61
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dimethoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18900765
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18900539
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316076
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18900683
N-[(Z)-3-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19304196
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302756
3-methoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18899613
N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18900715
N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18900475
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302838
N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19303047
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18899711

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (CID 18900755) is N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is CCC(Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1)C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1.
What is the InChIKey of N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The InChIKey is CKHHJJBGAHBICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6S2/c1-6-26(28(34)33-30-32-21(17-40-30)18-13-14-22(36-2)25(15-18)39-5)41-20-10-7-9-19(16-20)31-29(35)27-23(37-3)11-8-12-24(27)38-4/h7-17,26H,6H2,1-5H3,(H,31,35)(H,32,33,34).
What are the key properties of N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 593.73 g/mol, XLogP of 6.61, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 18900755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).