N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide

C21H22N2O4S2 — CID 16850206

IUPACN-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide
SMILESCOc1cc(CSCc2csc(NC(=O)c3cccc(OC)c3)n2)cc(OC)c1
InChIInChI=1S/C21H22N2O4S2/c1-25-17-6-4-5-15(9-17)20(24)23-21-22-16(13-29-21)12-28-11-14-7-18(26-2)10-19(8-14)27-3/h4-10,13H,11-12H2,1-3H3,(H,22,23,24)
InChIKeyMMCQSIWLELWFLX-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.85
Rot. Bonds9

About N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide

N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide (PubChem CID 16850206) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide
PubChem CID16850206
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC NameN-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide
SMILESCOc1cc(CSCc2csc(NC(=O)c3cccc(OC)c3)n2)cc(OC)c1
InChIInChI=1S/C21H22N2O4S2/c1-25-17-6-4-5-15(9-17)20(24)23-21-22-16(13-29-21)12-28-11-14-7-18(26-2)10-19(8-14)27-3/h4-10,13H,11-12H2,1-3H3,(H,22,23,24)
InChIKeyMMCQSIWLELWFLX-UHFFFAOYSA-N
XLogP4.85
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide
CID 16850201
N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide
CID 16850229
N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 16850297
N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 16850087
3-methoxy-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 18096314
N-[4-(1-hydroxyethyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 60728209
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 7213251
3-methoxy-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 4527013
N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-methoxybenzamide
CID 25476563
3,5-dimethoxy-N-[4-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 18568059
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 734137
ethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
CID 18822966

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide (CID 16850206) is N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide is COc1cc(CSCc2csc(NC(=O)c3cccc(OC)c3)n2)cc(OC)c1.
What is the InChIKey of N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide?
The InChIKey is MMCQSIWLELWFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-25-17-6-4-5-15(9-17)20(24)23-21-22-16(13-29-21)12-28-11-14-7-18(26-2)10-19(8-14)27-3/h4-10,13H,11-12H2,1-3H3,(H,22,23,24).
What are the key properties of N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide?
N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide has a molecular weight of 430.55 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 16850206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).