N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C20H20ClN3OS2 — CID 55512490

IUPACN-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccc(C(=O)Nc3cc(Cl)ccc3N(C)C)cc2)cs1
InChIInChI=1S/C20H20ClN3OS2/c1-13-22-16(11-26-13)12-27-17-7-4-14(5-8-17)20(25)23-18-10-15(21)6-9-19(18)24(2)3/h4-11H,12H2,1-3H3,(H,23,25)
InChIKeySBZDSYLEDOKIAD-UHFFFAOYSA-N
MW417.99 g/mol
LogP5.72
Rot. Bonds6

About N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 55512490) has the molecular formula C20H20ClN3OS2 and a molecular weight of 417.99 g/mol. Its IUPAC name is N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID55512490
Molecular FormulaC20H20ClN3OS2
Molecular Weight417.99 g/mol
Exact Mass417.07
IUPAC NameN-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccc(C(=O)Nc3cc(Cl)ccc3N(C)C)cc2)cs1
InChIInChI=1S/C20H20ClN3OS2/c1-13-22-16(11-26-13)12-27-17-7-4-14(5-8-17)20(25)23-18-10-15(21)6-9-19(18)24(2)3/h4-11H,12H2,1-3H3,(H,23,25)
InChIKeySBZDSYLEDOKIAD-UHFFFAOYSA-N
XLogP5.72
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.99
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624321
N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55890708
N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 46467205
[4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 46551500
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55512658
4-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]benzamide
CID 43710258
2-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide
CID 66377445
N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 86821843
3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 46512844
N-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877
N-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]acetamide
CID 4795879
N-(1,3-benzothiazol-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24625322

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 55512490) is N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is Cc1nc(CSc2ccc(C(=O)Nc3cc(Cl)ccc3N(C)C)cc2)cs1.
What is the InChIKey of N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is SBZDSYLEDOKIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS2/c1-13-22-16(11-26-13)12-27-17-7-4-14(5-8-17)20(25)23-18-10-15(21)6-9-19(18)24(2)3/h4-11H,12H2,1-3H3,(H,23,25).
What are the key properties of N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 417.99 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 55512490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).