[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone

C20H23FN4O2S — CID 112846033

IUPAC[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)C3CCCN3c3nccs3)CC2)cc1F
InChIInChI=1S/C20H23FN4O2S/c1-14-4-5-15(13-16(14)21)18(26)23-8-10-24(11-9-23)19(27)17-3-2-7-25(17)20-22-6-12-28-20/h4-6,12-13,17H,2-3,7-11H2,1H3
InChIKeyOHISJVLCHPGFHK-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.54
Rot. Bonds3

About [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone

[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone (PubChem CID 112846033) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone
PubChem CID112846033
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)C3CCCN3c3nccs3)CC2)cc1F
InChIInChI=1S/C20H23FN4O2S/c1-14-4-5-15(13-16(14)21)18(26)23-8-10-24(11-9-23)19(27)17-3-2-7-25(17)20-22-6-12-28-20/h4-6,12-13,17H,2-3,7-11H2,1H3
InChIKeyOHISJVLCHPGFHK-UHFFFAOYSA-N
XLogP2.54
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-hydroxy-4-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 29051874
methyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate
CID 42891704
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone
CID 112822227
(3-fluoro-4-methylphenyl)-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121165031
5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 122117013
[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38491417
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119282090
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
(3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 63393138
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55879784
(1S,6R,7R)-3-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 167834557
N-(2-ethylphenyl)-2-[4-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperazin-1-yl]acetamide
CID 112822036

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone (CID 112846033) is [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone is Cc1ccc(C(=O)N2CCN(C(=O)C3CCCN3c3nccs3)CC2)cc1F.
What is the InChIKey of [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone?
The InChIKey is OHISJVLCHPGFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-14-4-5-15(13-16(14)21)18(26)23-8-10-24(11-9-23)19(27)17-3-2-7-25(17)20-22-6-12-28-20/h4-6,12-13,17H,2-3,7-11H2,1H3.
What are the key properties of [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone?
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone has a molecular weight of 402.50 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 112846033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).