N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide

C22H22N4O2S — CID 97446659

IUPACN-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
SMILESCc1ccccc1-c1ccc2c(-c3ncc(C(=O)NCCN(C)C)s3)noc2c1
InChIInChI=1S/C22H22N4O2S/c1-14-6-4-5-7-16(14)15-8-9-17-18(12-15)28-25-20(17)22-24-13-19(29-22)21(27)23-10-11-26(2)3/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)
InChIKeyUHCSCHYEDFHOIN-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.22
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide

N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide (PubChem CID 97446659) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
PubChem CID97446659
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
SMILESCc1ccccc1-c1ccc2c(-c3ncc(C(=O)NCCN(C)C)s3)noc2c1
InChIInChI=1S/C22H22N4O2S/c1-14-6-4-5-7-16(14)15-8-9-17-18(12-15)28-25-20(17)22-24-13-19(29-22)21(27)23-10-11-26(2)3/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)
InChIKeyUHCSCHYEDFHOIN-UHFFFAOYSA-N
XLogP4.22
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide
CID 23644834
N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide
CID 97407388
N-[2-(dimethylamino)-2-oxoethyl]-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide
CID 97407390
Pyrrolidin-1-yl-[2-(6-pyrrolidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone
CID 97446559
N-cyclopropyl-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 97446624
N-ethyl-N-methyl-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 97446643
N-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide
CID 97526354
[4-(Dimethylamino)piperidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone
CID 97446669
US20240216357, Example 204
CID 171743716
US20240216357, Example 208
CID 171744053
2-{(E)-2-[3-(5-Fluoro-pyridin-2-yl)-5-methyl-isoxazol-4-yl]-vinyl}-thiazole-5-carboxylic acid ethylamide
CID 49783340
2-{(E)-2-[3-(5-Fluoro-pyridin-2-yl)-5-methyl-isoxazol-4-yl}-vinyl]-thiazole-5-carboxylic acid isopropylamide
CID 59568530

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide (CID 97446659) is N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide is Cc1ccccc1-c1ccc2c(-c3ncc(C(=O)NCCN(C)C)s3)noc2c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is UHCSCHYEDFHOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14-6-4-5-7-16(14)15-8-9-17-18(12-15)28-25-20(17)22-24-13-19(29-22)21(27)23-10-11-26(2)3/h4-9,12-13H,10-11H2,1-3H3,(H,23,27).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide?
N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 97446659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).