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

C29H29N3O4S2 — CID 18900539

IUPACN-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1
InChIInChI=1S/C29H29N3O4S2/c1-5-26(38-22-8-6-7-21(16-22)30-27(33)19-11-9-18(2)10-12-19)28(34)32-29-31-23(17-37-29)20-13-14-24(35-3)25(15-20)36-4/h6-17,26H,5H2,1-4H3,(H,30,33)(H,31,32,34)
InChIKeyJLXGECMLIDYCGA-UHFFFAOYSA-N
MW547.70 g/mol
LogP6.90
Rot. Bonds10

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

N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 18900539) has the molecular formula C29H29N3O4S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
PubChem CID18900539
Molecular FormulaC29H29N3O4S2
Molecular Weight547.70 g/mol
Exact Mass547.16
IUPAC NameN-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1
InChIInChI=1S/C29H29N3O4S2/c1-5-26(38-22-8-6-7-21(16-22)30-27(33)19-11-9-18(2)10-12-19)28(34)32-29-31-23(17-37-29)20-13-14-24(35-3)25(15-20)36-4/h6-17,26H,5H2,1-4H3,(H,30,33)(H,31,32,34)
InChIKeyJLXGECMLIDYCGA-UHFFFAOYSA-N
XLogP6.90
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18900755
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316076
2,6-dimethoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18900765
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
3-methoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18899613
4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 19299009
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-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18900683
N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18900475
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
4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 18899822
N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18899657

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]-4-methylbenzamide?
The IUPAC name of N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide (CID 18900539) is N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide is CCC(Sc1cccc(NC(=O)c2ccc(C)cc2)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]-4-methylbenzamide?
The InChIKey is JLXGECMLIDYCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S2/c1-5-26(38-22-8-6-7-21(16-22)30-27(33)19-11-9-18(2)10-12-19)28(34)32-29-31-23(17-37-29)20-13-14-24(35-3)25(15-20)36-4/h6-17,26H,5H2,1-4H3,(H,30,33)(H,31,32,34).
What are the key properties of N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide?
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 547.70 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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]-4-methylbenzamide is sourced from PubChem (CID 18900539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).