1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one

C23H21N3OS2 — CID 147398133

IUPAC1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one
SMILESCc1nc(C)c(-c2csc(Cc3ccc(C(=O)CCc4ccccc4)cn3)n2)s1
InChIInChI=1S/C23H21N3OS2/c1-15-23(29-16(2)25-15)20-14-28-22(26-20)12-19-10-9-18(13-24-19)21(27)11-8-17-6-4-3-5-7-17/h3-7,9-10,13-14H,8,11-12H2,1-2H3
InChIKeyDOESSDZENWSQTG-UHFFFAOYSA-N
MW419.58 g/mol
LogP5.68
Rot. Bonds7

About 1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one

1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one (PubChem CID 147398133) has the molecular formula C23H21N3OS2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one
PubChem CID147398133
Molecular FormulaC23H21N3OS2
Molecular Weight419.58 g/mol
Exact Mass419.11
IUPAC Name1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one
SMILESCc1nc(C)c(-c2csc(Cc3ccc(C(=O)CCc4ccccc4)cn3)n2)s1
InChIInChI=1S/C23H21N3OS2/c1-15-23(29-16(2)25-15)20-14-28-22(26-20)12-19-10-9-18(13-24-19)21(27)11-8-17-6-4-3-5-7-17/h3-7,9-10,13-14H,8,11-12H2,1-2H3
InChIKeyDOESSDZENWSQTG-UHFFFAOYSA-N
XLogP5.68
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile
CID 159819083
cyclohexyl-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]methanone
CID 158200181
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone
CID 146956911
2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile
CID 153081175
2,4-dimethyl-5-[2-[[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole
CID 148631708
2,4-dimethyl-5-[2-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-1,3-thiazole
CID 149358576
1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride
CID 162202891
N-[4-methyl-5-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 161394086
3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-4-ethoxybenzamide
CID 157087851
1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(2-isocyanophenyl)propan-2-one
CID 158982318
1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one
CID 158753198
5-[2-[3-(4-chlorophenyl)propyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-thiazole
CID 158176861

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one (CID 147398133) is 1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one is Cc1nc(C)c(-c2csc(Cc3ccc(C(=O)CCc4ccccc4)cn3)n2)s1.
What is the InChIKey of 1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one?
The InChIKey is DOESSDZENWSQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2/c1-15-23(29-16(2)25-15)20-14-28-22(26-20)12-19-10-9-18(13-24-19)21(27)11-8-17-6-4-3-5-7-17/h3-7,9-10,13-14H,8,11-12H2,1-2H3.
What are the key properties of 1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one?
1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one has a molecular weight of 419.58 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one is sourced from PubChem (CID 147398133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).