N-[4-[4-(3-methylphenyl)-2-(2-methylsulfanylethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propanamide

C21H23N3OS2 — CID 57349391

IUPACN-[4-[4-(3-methylphenyl)-2-(2-methylsulfanylethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(-c2sc(CCSC)nc2-c2cccc(C)c2)ccn1
InChIInChI=1S/C21H23N3OS2/c1-4-18(25)23-17-13-16(8-10-22-17)21-20(15-7-5-6-14(2)12-15)24-19(27-21)9-11-26-3/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,22,23,25)
InChIKeyLUVLMDXPKOJMLO-UHFFFAOYSA-N
MW397.57 g/mol
LogP5.43
Rot. Bonds7

About N-[4-[4-(3-methylphenyl)-2-(2-methylsulfanylethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propanamide

N-[4-[4-(3-methylphenyl)-2-(2-methylsulfanylethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propanamide (PubChem CID 57349391) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is N-[4-[4-(3-methylphenyl)-2-(2-methylsulfanylethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylphenyl)-2-(2-methylsulfanylethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propanamide
PubChem CID57349391
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC NameN-[4-[4-(3-methylphenyl)-2-(2-methylsulfanylethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(-c2sc(CCSC)nc2-c2cccc(C)c2)ccn1
InChIInChI=1S/C21H23N3OS2/c1-4-18(25)23-17-13-16(8-10-22-17)21-20(15-7-5-6-14(2)12-15)24-19(27-21)9-11-26-3/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,22,23,25)
InChIKeyLUVLMDXPKOJMLO-UHFFFAOYSA-N
XLogP5.43
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-(3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-phenylacetamide
CID 10113346
4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 10294370
5-(2-chloro-4-pyridinyl)-2-ethyl-4-(3-methylphenyl)-1,3-thiazole
CID 11674063
2-[5-(2-acetamido-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]acetic acid
CID 68830076
4-(3-methylphenyl)-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226923
N-[1-[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]cyclopentyl]acetamide
CID 68831528
2-ethyl-4-(3-methylphenyl)-5-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazole
CID 11710028
N-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide
CID 90686694
N-[4-[4-(3-chlorophenyl)-2-[(1S)-1-hydroxyethyl]-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
CID 99647046
4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine
CID 68981539
dicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane
CID 23725496
4-(3-methylphenyl)-5-(2-methyl-4-pyridinyl)-2-phenyl-1,3-thiazole
CID 22932739

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methylphenyl)-2-(2-methylsulfanylethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propanamide?
The IUPAC name of N-[4-[4-(3-methylphenyl)-2-(2-methylsulfanylethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propanamide (CID 57349391) is N-[4-[4-(3-methylphenyl)-2-(2-methylsulfanylethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for N-[4-[4-(3-methylphenyl)-2-(2-methylsulfanylethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propanamide?
The canonical SMILES for N-[4-[4-(3-methylphenyl)-2-(2-methylsulfanylethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propanamide is CCC(=O)Nc1cc(-c2sc(CCSC)nc2-c2cccc(C)c2)ccn1.
What is the InChIKey of N-[4-[4-(3-methylphenyl)-2-(2-methylsulfanylethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propanamide?
The InChIKey is LUVLMDXPKOJMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-4-18(25)23-17-13-16(8-10-22-17)21-20(15-7-5-6-14(2)12-15)24-19(27-21)9-11-26-3/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,22,23,25).
What are the key properties of N-[4-[4-(3-methylphenyl)-2-(2-methylsulfanylethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propanamide?
N-[4-[4-(3-methylphenyl)-2-(2-methylsulfanylethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propanamide has a molecular weight of 397.57 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylphenyl)-2-(2-methylsulfanylethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 57349391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).