N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide

C21H21FN4OS — CID 155563958

IUPACN-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide
SMILESCSc1nc(-c2ccnc(NC(=O)C3CCCC3)c2)c(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C21H21FN4OS/c1-28-21-25-18(13-6-8-16(22)9-7-13)19(26-21)15-10-11-23-17(12-15)24-20(27)14-4-2-3-5-14/h6-12,14H,2-5H2,1H3,(H,25,26)(H,23,24,27)
InChIKeyKUDDBTSZCDPLGE-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.13
Rot. Bonds5

About N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide

N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide (PubChem CID 155563958) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide
PubChem CID155563958
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC NameN-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide
SMILESCSc1nc(-c2ccnc(NC(=O)C3CCCC3)c2)c(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C21H21FN4OS/c1-28-21-25-18(13-6-8-16(22)9-7-13)19(26-21)15-10-11-23-17(12-15)24-20(27)14-4-2-3-5-14/h6-12,14H,2-5H2,1H3,(H,25,26)(H,23,24,27)
InChIKeyKUDDBTSZCDPLGE-UHFFFAOYSA-N
XLogP5.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide?
The IUPAC name of N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide (CID 155563958) is N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide is CSc1nc(-c2ccnc(NC(=O)C3CCCC3)c2)c(-c2ccc(F)cc2)[nH]1.
What is the InChIKey of N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide?
The InChIKey is KUDDBTSZCDPLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-28-21-25-18(13-6-8-16(22)9-7-13)19(26-21)15-10-11-23-17(12-15)24-20(27)14-4-2-3-5-14/h6-12,14H,2-5H2,1H3,(H,25,26)(H,23,24,27).
What are the key properties of N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide?
N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide has a molecular weight of 396.49 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide is sourced from PubChem (CID 155563958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).