N-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C22H22N4OS3 — CID 30546989

IUPACN-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(NC(=O)Cc2nc(CSc3nc(C)nc4sc(C)c(C)c34)cs2)cc1
InChIInChI=1S/C22H22N4OS3/c1-12-5-7-16(8-6-12)25-18(27)9-19-26-17(10-28-19)11-29-21-20-13(2)14(3)30-22(20)24-15(4)23-21/h5-8,10H,9,11H2,1-4H3,(H,25,27)
InChIKeyQCRFWTWWJYKYDE-UHFFFAOYSA-N
MW454.65 g/mol
LogP5.85
Rot. Bonds6

About N-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 30546989) has the molecular formula C22H22N4OS3 and a molecular weight of 454.65 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID30546989
Molecular FormulaC22H22N4OS3
Molecular Weight454.65 g/mol
Exact Mass454.10
IUPAC NameN-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(NC(=O)Cc2nc(CSc3nc(C)nc4sc(C)c(C)c34)cs2)cc1
InChIInChI=1S/C22H22N4OS3/c1-12-5-7-16(8-6-12)25-18(27)9-19-26-17(10-28-19)11-29-21-20-13(2)14(3)30-22(20)24-15(4)23-21/h5-8,10H,9,11H2,1-4H3,(H,25,27)
InChIKeyQCRFWTWWJYKYDE-UHFFFAOYSA-N
XLogP5.85
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methylphenyl)-2-[methyl-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetamide
CID 4821403
2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 40703655
N-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 7797968
2-[4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 7977823
ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]acetate
CID 99145716
N-[4-(difluoromethoxy)phenyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362656
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878465
(2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7743088
2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 2567540
2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 31276477
2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 2662711
2-[4-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 46660216

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 30546989) is N-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is Cc1ccc(NC(=O)Cc2nc(CSc3nc(C)nc4sc(C)c(C)c34)cs2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is QCRFWTWWJYKYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS3/c1-12-5-7-16(8-6-12)25-18(27)9-19-26-17(10-28-19)11-29-21-20-13(2)14(3)30-22(20)24-15(4)23-21/h5-8,10H,9,11H2,1-4H3,(H,25,27).
What are the key properties of N-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
N-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 454.65 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 30546989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).