N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]benzamide

C29H31N3O3S — CID 18980114

IUPACN-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3ccc(-c4nc(C)cs4)cc3C)cc2)cc1OCCN(C)C
InChIInChI=1S/C29H31N3O3S/c1-19-16-23(29-30-20(2)18-36-29)10-12-25(19)21-6-8-22(9-7-21)28(33)31-24-11-13-26(34-5)27(17-24)35-15-14-32(3)4/h6-13,16-18H,14-15H2,1-5H3,(H,31,33)
InChIKeyCUQFAXOSSHECJM-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.30
Rot. Bonds9

About N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]benzamide

N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]benzamide (PubChem CID 18980114) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]benzamide
PubChem CID18980114
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC NameN-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3ccc(-c4nc(C)cs4)cc3C)cc2)cc1OCCN(C)C
InChIInChI=1S/C29H31N3O3S/c1-19-16-23(29-30-20(2)18-36-29)10-12-25(19)21-6-8-22(9-7-21)28(33)31-24-11-13-26(34-5)27(17-24)35-15-14-32(3)4/h6-13,16-18H,14-15H2,1-5H3,(H,31,33)
InChIKeyCUQFAXOSSHECJM-UHFFFAOYSA-N
XLogP6.30
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]benzamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]benzamide (CID 18980114) is N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]benzamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]benzamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]benzamide is COc1ccc(NC(=O)c2ccc(-c3ccc(-c4nc(C)cs4)cc3C)cc2)cc1OCCN(C)C.
What is the InChIKey of N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]benzamide?
The InChIKey is CUQFAXOSSHECJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-19-16-23(29-30-20(2)18-36-29)10-12-25(19)21-6-8-22(9-7-21)28(33)31-24-11-13-26(34-5)27(17-24)35-15-14-32(3)4/h6-13,16-18H,14-15H2,1-5H3,(H,31,33).
What are the key properties of N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]benzamide?
N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]benzamide has a molecular weight of 501.65 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 18980114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).