N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide

C21H21ClN2O4S — CID 30685113

IUPACN-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)cc(OC)c1OC
InChIInChI=1S/C21H21ClN2O4S/c1-12-5-6-13(8-16(12)22)7-15-11-23-21(29-15)24-20(25)14-9-17(26-2)19(28-4)18(10-14)27-3/h5-6,8-11H,7H2,1-4H3,(H,23,24,25)
InChIKeyYKMQUJMEEXIETQ-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.97
Rot. Bonds7

About N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide

N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 30685113) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID30685113
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC NameN-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)cc(OC)c1OC
InChIInChI=1S/C21H21ClN2O4S/c1-12-5-6-13(8-16(12)22)7-15-11-23-21(29-15)24-20(25)14-9-17(26-2)19(28-4)18(10-14)27-3/h5-6,8-11H,7H2,1-4H3,(H,23,24,25)
InChIKeyYKMQUJMEEXIETQ-UHFFFAOYSA-N
XLogP4.97
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2,3,4-trimethoxybenzamide
CID 52559723
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide
CID 46536911
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-methylfuran-2-carboxamide
CID 18827803
2-(4-acetyl-2-methoxyphenoxy)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 55538156
3-acetamido-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46535806
4-(2-amino-2-oxoethoxy)-3-chloro-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxybenzamide
CID 24590815
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 6488306
N-(5-benzyl-1,3-thiazol-2-yl)-3-chloro-5-methoxy-4-propan-2-yloxybenzamide
CID 16550274
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 39173185
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 55537821
4-amino-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methoxybutanamide
CID 120587828
3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 37149025

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide (CID 30685113) is N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)cc(OC)c1OC.
What is the InChIKey of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is YKMQUJMEEXIETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-12-5-6-13(8-16(12)22)7-15-11-23-21(29-15)24-20(25)14-9-17(26-2)19(28-4)18(10-14)27-3/h5-6,8-11H,7H2,1-4H3,(H,23,24,25).
What are the key properties of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide?
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 432.93 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 30685113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).