[5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C23H25ClN4OS — CID 46656164

IUPAC[5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)s3)CC2)nc(C(C)C)n1
InChIInChI=1S/C23H25ClN4OS/c1-15(2)22-25-16(3)14-21(26-22)27-10-12-28(13-11-27)23(29)20-9-8-19(30-20)17-4-6-18(24)7-5-17/h4-9,14-15H,10-13H2,1-3H3
InChIKeyNMODXMKRFFNJAX-UHFFFAOYSA-N
MW441.00 g/mol
LogP5.25
Rot. Bonds4

About [5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone

[5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 46656164) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is [5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID46656164
Molecular FormulaC23H25ClN4OS
Molecular Weight441.00 g/mol
Exact Mass440.14
IUPAC Name[5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)s3)CC2)nc(C(C)C)n1
InChIInChI=1S/C23H25ClN4OS/c1-15(2)22-25-16(3)14-21(26-22)27-10-12-28(13-11-27)23(29)20-9-8-19(30-20)17-4-6-18(24)7-5-17/h4-9,14-15H,10-13H2,1-3H3
InChIKeyNMODXMKRFFNJAX-UHFFFAOYSA-N
XLogP5.25
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18287876
(4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46637353
1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione
CID 34307410
(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119837058
[5-(4-chlorophenyl)thiophen-2-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 46651235
N-(3-chlorophenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 27734883
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 43058846
2-(2,4-dichlorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 18277916
5-methyl-N-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 31669649
N-[(1R)-1-(4-chlorophenyl)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 26953818
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
CID 41429722
(2,5-dimethoxyphenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 26953730

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 46656164) is [5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)s3)CC2)nc(C(C)C)n1.
What is the InChIKey of [5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is NMODXMKRFFNJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c1-15(2)22-25-16(3)14-21(26-22)27-10-12-28(13-11-27)23(29)20-9-8-19(30-20)17-4-6-18(24)7-5-17/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of [5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
[5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 441.00 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 46656164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).