[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone

C21H23ClN6OS — CID 92617774

IUPAC[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN6OS/c1-13-19(30-26-25-13)20(29)28-10-5-4-9-17(28)18-16(12-23-21(24-18)27(2)3)14-7-6-8-15(22)11-14/h6-8,11-12,17H,4-5,9-10H2,1-3H3/t17-/m0/s1
InChIKeyMEGPXHDCLSLRSS-KRWDZBQOSA-N
MW442.98 g/mol
LogP4.39
Rot. Bonds4

About [(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone

[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 92617774) has the molecular formula C21H23ClN6OS and a molecular weight of 442.98 g/mol. Its IUPAC name is [(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID92617774
Molecular FormulaC21H23ClN6OS
Molecular Weight442.98 g/mol
Exact Mass442.13
IUPAC Name[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN6OS/c1-13-19(30-26-25-13)20(29)28-10-5-4-9-17(28)18-16(12-23-21(24-18)27(2)3)14-7-6-8-15(22)11-14/h6-8,11-12,17H,4-5,9-10H2,1-3H3/t17-/m0/s1
InChIKeyMEGPXHDCLSLRSS-KRWDZBQOSA-N
XLogP4.39
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.98
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 92616258
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 92616367
[(2R)-2-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 92617707
[2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 110266357
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92616345
[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 92616092
[2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 110266148
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 92617994
1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 95836572
[(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 92616263
5-[2-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 124948559
[2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 110218342

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (CID 92617774) is [(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1.
What is the InChIKey of [(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is MEGPXHDCLSLRSS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23ClN6OS/c1-13-19(30-26-25-13)20(29)28-10-5-4-9-17(28)18-16(12-23-21(24-18)27(2)3)14-7-6-8-15(22)11-14/h6-8,11-12,17H,4-5,9-10H2,1-3H3/t17-/m0/s1.
What are the key properties of [(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 442.98 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 92617774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).