N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide

C23H27N5O2S2 — CID 46668783

IUPACN-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2nc(-c3ccc(C(C)NC(C)=O)cc3)cs2)c(C)n1
InChIInChI=1S/C23H27N5O2S2/c1-13(24-16(4)29)17-6-8-18(9-7-17)20-12-32-23(27-20)28-21(30)11-10-19-14(2)25-22(31-5)26-15(19)3/h6-9,12-13H,10-11H2,1-5H3,(H,24,29)(H,27,28,30)
InChIKeyCWFBMAJEBDWZGL-UHFFFAOYSA-N
MW469.64 g/mol
LogP4.71
Rot. Bonds8

About N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide

N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (PubChem CID 46668783) has the molecular formula C23H27N5O2S2 and a molecular weight of 469.64 g/mol. Its IUPAC name is N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
PubChem CID46668783
Molecular FormulaC23H27N5O2S2
Molecular Weight469.64 g/mol
Exact Mass469.16
IUPAC NameN-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2nc(-c3ccc(C(C)NC(C)=O)cc3)cs2)c(C)n1
InChIInChI=1S/C23H27N5O2S2/c1-13(24-16(4)29)17-6-8-18(9-7-17)20-12-32-23(27-20)28-21(30)11-10-19-14(2)25-22(31-5)26-15(19)3/h6-9,12-13H,10-11H2,1-5H3,(H,24,29)(H,27,28,30)
InChIKeyCWFBMAJEBDWZGL-UHFFFAOYSA-N
XLogP4.71
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 55434116
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 46632717
N-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide
CID 42375876
N-(4-cyclopropyl-1,3-thiazol-2-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 32866868
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide
CID 46668786
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 55468134
N-[2-[[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55607655
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 9396797
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(1-thiophen-2-ylethyl)propanamide
CID 18198236
N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 3681052
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 17435792
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 26893941

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The IUPAC name of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (CID 46668783) is N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The canonical SMILES for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)Nc2nc(-c3ccc(C(C)NC(C)=O)cc3)cs2)c(C)n1.
What is the InChIKey of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The InChIKey is CWFBMAJEBDWZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S2/c1-13(24-16(4)29)17-6-8-18(9-7-17)20-12-32-23(27-20)28-21(30)11-10-19-14(2)25-22(31-5)26-15(19)3/h6-9,12-13H,10-11H2,1-5H3,(H,24,29)(H,27,28,30).
What are the key properties of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide has a molecular weight of 469.64 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is sourced from PubChem (CID 46668783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).