N-(1-benzothiophen-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine

C24H19FN4S2 — CID 24905809

IUPACN-(1-benzothiophen-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine
SMILESCSc1nc(-c2ccnc(NCc3cc4ccccc4s3)c2)c(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C24H19FN4S2/c1-30-24-28-22(15-6-8-18(25)9-7-15)23(29-24)17-10-11-26-21(13-17)27-14-19-12-16-4-2-3-5-20(16)31-19/h2-13H,14H2,1H3,(H,26,27)(H,28,29)
InChIKeyWCBPVKDVVMCIKI-UHFFFAOYSA-N
MW446.58 g/mol
LogP6.83
Rot. Bonds6

About N-(1-benzothiophen-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine

N-(1-benzothiophen-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine (PubChem CID 24905809) has the molecular formula C24H19FN4S2 and a molecular weight of 446.58 g/mol. Its IUPAC name is N-(1-benzothiophen-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine
PubChem CID24905809
Molecular FormulaC24H19FN4S2
Molecular Weight446.58 g/mol
Exact Mass446.10
IUPAC NameN-(1-benzothiophen-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine
SMILESCSc1nc(-c2ccnc(NCc3cc4ccccc4s3)c2)c(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C24H19FN4S2/c1-30-24-28-22(15-6-8-18(25)9-7-15)23(29-24)17-10-11-26-21(13-17)27-14-19-12-16-4-2-3-5-20(16)31-19/h2-13H,14H2,1H3,(H,26,27)(H,28,29)
InChIKeyWCBPVKDVVMCIKI-UHFFFAOYSA-N
XLogP6.83
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine?
The IUPAC name of N-(1-benzothiophen-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine (CID 24905809) is N-(1-benzothiophen-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine.
What is the SMILES notation for N-(1-benzothiophen-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine?
The canonical SMILES for N-(1-benzothiophen-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine is CSc1nc(-c2ccnc(NCc3cc4ccccc4s3)c2)c(-c2ccc(F)cc2)[nH]1.
What is the InChIKey of N-(1-benzothiophen-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine?
The InChIKey is WCBPVKDVVMCIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4S2/c1-30-24-28-22(15-6-8-18(25)9-7-15)23(29-24)17-10-11-26-21(13-17)27-14-19-12-16-4-2-3-5-20(16)31-19/h2-13H,14H2,1H3,(H,26,27)(H,28,29).
What are the key properties of N-(1-benzothiophen-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine?
N-(1-benzothiophen-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine has a molecular weight of 446.58 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 24905809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).