N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide

C22H17ClN4OS2 — CID 46304999

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
SMILESO=C(CCSc1cc(-c2ccccc2)ncn1)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C22H17ClN4OS2/c23-17-8-6-16(7-9-17)19-13-30-22(26-19)27-20(28)10-11-29-21-12-18(24-14-25-21)15-4-2-1-3-5-15/h1-9,12-14H,10-11H2,(H,26,27,28)
InChIKeyLLXPKLJRKICDNA-UHFFFAOYSA-N
MW452.99 g/mol
LogP6.04
Rot. Bonds7

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide (PubChem CID 46304999) has the molecular formula C22H17ClN4OS2 and a molecular weight of 452.99 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
PubChem CID46304999
Molecular FormulaC22H17ClN4OS2
Molecular Weight452.99 g/mol
Exact Mass452.05
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
SMILESO=C(CCSc1cc(-c2ccccc2)ncn1)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C22H17ClN4OS2/c23-17-8-6-16(7-9-17)19-13-30-22(26-19)27-20(28)10-11-29-21-12-18(24-14-25-21)15-4-2-1-3-5-15/h1-9,12-14H,10-11H2,(H,26,27,28)
InChIKeyLLXPKLJRKICDNA-UHFFFAOYSA-N
XLogP6.04
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.99
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304865
N-(3,4-dichlorophenyl)-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304958
N-(4-phenyl-1,3-thiazol-2-yl)-3-quinolin-2-ylsulfanylpropanamide
CID 39765830
2-(4-chlorophenyl)sulfanyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19203551
N-(5-chloro-2-methoxyphenyl)-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304966
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-pyridin-2-ylsulfanylpropanamide
CID 23833216
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 23889543
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324837
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 39773968
N-(4-phenyl-1,3-thiazol-2-yl)-3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide
CID 39767170
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 23889414
4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 804919

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide (CID 46304999) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide is O=C(CCSc1cc(-c2ccccc2)ncn1)Nc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is LLXPKLJRKICDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4OS2/c23-17-8-6-16(7-9-17)19-13-30-22(26-19)27-20(28)10-11-29-21-12-18(24-14-25-21)15-4-2-1-3-5-15/h1-9,12-14H,10-11H2,(H,26,27,28).
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 452.99 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 46304999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).