N-(2,5-dimethylphenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide

C24H23FN4OS — CID 20889897

IUPACN-(2,5-dimethylphenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)c1
InChIInChI=1S/C24H23FN4OS/c1-14-6-7-15(2)18(12-14)28-24(30)16-8-10-29(11-9-16)23-22-21(26-13-27-23)20-17(25)4-3-5-19(20)31-22/h3-7,12-13,16H,8-11H2,1-2H3,(H,28,30)
InChIKeyGNSSIGTUTJVCDN-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.46
Rot. Bonds3

About N-(2,5-dimethylphenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide

N-(2,5-dimethylphenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 20889897) has the molecular formula C24H23FN4OS and a molecular weight of 434.54 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID20889897
Molecular FormulaC24H23FN4OS
Molecular Weight434.54 g/mol
Exact Mass434.16
IUPAC NameN-(2,5-dimethylphenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)c1
InChIInChI=1S/C24H23FN4OS/c1-14-6-7-15(2)18(12-14)28-24(30)16-8-10-29(11-9-16)23-22-21(26-13-27-23)20-17(25)4-3-5-19(20)31-22/h3-7,12-13,16H,8-11H2,1-2H3,(H,28,30)
InChIKeyGNSSIGTUTJVCDN-UHFFFAOYSA-N
XLogP5.46
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 20889877
N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 92668497
(4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 20889867
N-(2,6-dimethylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609574
N-(5-chloro-2-pyridinyl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 126794223
N-(2,4-dimethylphenyl)-1-[6-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53062234
N-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 20889952
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 90609534
4-(azepan-1-yl)-N-(2,5-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847291
N-(2-ethoxyphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609549
N-[3-(cyclopropanecarbonylamino)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 55573149
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 26448184

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 20889897) is N-(2,5-dimethylphenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide is Cc1ccc(C)c(NC(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is GNSSIGTUTJVCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4OS/c1-14-6-7-15(2)18(12-14)28-24(30)16-8-10-29(11-9-16)23-22-21(26-13-27-23)20-17(25)4-3-5-19(20)31-22/h3-7,12-13,16H,8-11H2,1-2H3,(H,28,30).
What are the key properties of N-(2,5-dimethylphenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide?
N-(2,5-dimethylphenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20889897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).