4-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]thiomorpholine

C24H23N5S — CID 10201824

IUPAC4-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]thiomorpholine
SMILESc1ccc(-c2[nH]ncc2-c2ccnc(-c3ccc(CN4CCSCC4)cc3)c2)nc1
InChIInChI=1S/C24H23N5S/c1-2-9-25-22(3-1)24-21(16-27-28-24)20-8-10-26-23(15-20)19-6-4-18(5-7-19)17-29-11-13-30-14-12-29/h1-10,15-16H,11-14,17H2,(H,27,28)
InChIKeyKCZSMDWGIOBYTH-UHFFFAOYSA-N
MW413.55 g/mol
LogP4.75
Rot. Bonds5

About 4-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]thiomorpholine

4-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]thiomorpholine (PubChem CID 10201824) has the molecular formula C24H23N5S and a molecular weight of 413.55 g/mol. Its IUPAC name is 4-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]thiomorpholine
PubChem CID10201824
Molecular FormulaC24H23N5S
Molecular Weight413.55 g/mol
Exact Mass413.17
IUPAC Name4-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]thiomorpholine
SMILESc1ccc(-c2[nH]ncc2-c2ccnc(-c3ccc(CN4CCSCC4)cc3)c2)nc1
InChIInChI=1S/C24H23N5S/c1-2-9-25-22(3-1)24-21(16-27-28-24)20-8-10-26-23(15-20)19-6-4-18(5-7-19)17-29-11-13-30-14-12-29/h1-10,15-16H,11-14,17H2,(H,27,28)
InChIKeyKCZSMDWGIOBYTH-UHFFFAOYSA-N
XLogP4.75
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]thiomorpholine?
The IUPAC name of 4-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]thiomorpholine (CID 10201824) is 4-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]thiomorpholine?
The canonical SMILES for 4-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]thiomorpholine is c1ccc(-c2[nH]ncc2-c2ccnc(-c3ccc(CN4CCSCC4)cc3)c2)nc1.
What is the InChIKey of 4-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]thiomorpholine?
The InChIKey is KCZSMDWGIOBYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5S/c1-2-9-25-22(3-1)24-21(16-27-28-24)20-8-10-26-23(15-20)19-6-4-18(5-7-19)17-29-11-13-30-14-12-29/h1-10,15-16H,11-14,17H2,(H,27,28).
What are the key properties of 4-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]thiomorpholine?
4-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]thiomorpholine has a molecular weight of 413.55 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]thiomorpholine is sourced from PubChem (CID 10201824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).