N-[2-(4-chlorophenyl)-4-methylpentyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide

C22H25ClN4OS — CID 59579978

IUPACN-[2-(4-chlorophenyl)-4-methylpentyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
SMILESCCc1nc(-c2ncccn2)sc1C(=O)NCC(CC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4OS/c1-4-18-19(29-22(27-18)20-24-10-5-11-25-20)21(28)26-13-16(12-14(2)3)15-6-8-17(23)9-7-15/h5-11,14,16H,4,12-13H2,1-3H3,(H,26,28)
InChIKeyHMYVGKJGCBUWTG-UHFFFAOYSA-N
MW428.99 g/mol
LogP5.38
Rot. Bonds8

About N-[2-(4-chlorophenyl)-4-methylpentyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide

N-[2-(4-chlorophenyl)-4-methylpentyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 59579978) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4-methylpentyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-4-methylpentyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
PubChem CID59579978
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC NameN-[2-(4-chlorophenyl)-4-methylpentyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
SMILESCCc1nc(-c2ncccn2)sc1C(=O)NCC(CC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4OS/c1-4-18-19(29-22(27-18)20-24-10-5-11-25-20)21(28)26-13-16(12-14(2)3)15-6-8-17(23)9-7-15/h5-11,14,16H,4,12-13H2,1-3H3,(H,26,28)
InChIKeyHMYVGKJGCBUWTG-UHFFFAOYSA-N
XLogP5.38
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-N-[4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 59579939
N-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 59579997
4-ethyl-N-(2-pyridin-4-ylethyl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 59579983
4-ethyl-N-[(4-methoxyphenyl)methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 59580001
4-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 154567007
N-[3-(diethylamino)-3-oxopropyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 59580049
4-ethyl-N-[(5-methylpyrazin-2-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 154570009
1-(4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)propan-1-one
CID 170389034
4-ethyl-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 59579895
N-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 59580040
4-ethyl-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 154819196
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 59580023

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-4-methylpentyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-4-methylpentyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide (CID 59579978) is N-[2-(4-chlorophenyl)-4-methylpentyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-4-methylpentyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-4-methylpentyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide is CCc1nc(-c2ncccn2)sc1C(=O)NCC(CC(C)C)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-4-methylpentyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is HMYVGKJGCBUWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-4-18-19(29-22(27-18)20-24-10-5-11-25-20)21(28)26-13-16(12-14(2)3)15-6-8-17(23)9-7-15/h5-11,14,16H,4,12-13H2,1-3H3,(H,26,28).
What are the key properties of N-[2-(4-chlorophenyl)-4-methylpentyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
N-[2-(4-chlorophenyl)-4-methylpentyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 428.99 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-4-methylpentyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59579978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).