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

C22H18ClFN4OS — CID 20889877

IUPACN-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1Cl)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1
InChIInChI=1S/C22H18ClFN4OS/c23-14-4-1-2-6-16(14)27-22(29)13-8-10-28(11-9-13)21-20-19(25-12-26-21)18-15(24)5-3-7-17(18)30-20/h1-7,12-13H,8-11H2,(H,27,29)
InChIKeyAIIZBRPJVMZERL-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.49
Rot. Bonds3

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

N-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 20889877) has the molecular formula C22H18ClFN4OS and a molecular weight of 440.93 g/mol. Its IUPAC name is N-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID20889877
Molecular FormulaC22H18ClFN4OS
Molecular Weight440.93 g/mol
Exact Mass440.09
IUPAC NameN-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1Cl)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1
InChIInChI=1S/C22H18ClFN4OS/c23-14-4-1-2-6-16(14)27-22(29)13-8-10-28(11-9-13)21-20-19(25-12-26-21)18-15(24)5-3-7-17(18)30-20/h1-7,12-13H,8-11H2,(H,27,29)
InChIKeyAIIZBRPJVMZERL-UHFFFAOYSA-N
XLogP5.49
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 20889877) is N-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide is O=C(Nc1ccccc1Cl)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1.
What is the InChIKey of N-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is AIIZBRPJVMZERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4OS/c23-14-4-1-2-6-16(14)27-22(29)13-8-10-28(11-9-13)21-20-19(25-12-26-21)18-15(24)5-3-7-17(18)30-20/h1-7,12-13H,8-11H2,(H,27,29).
What are the key properties of N-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide?
N-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 440.93 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20889877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).