[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone

C22H19BrN4OS — CID 3712618

IUPAC[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2ccccc12)N1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C22H19BrN4OS/c23-16-5-3-4-15(12-16)19-13-29-21(24-19)14-8-10-27(11-9-14)22(28)20-17-6-1-2-7-18(17)25-26-20/h1-7,12-14H,8-11H2,(H,25,26)
InChIKeyMEMKMPKYNBCXMM-UHFFFAOYSA-N
MW467.39 g/mol
LogP5.47
Rot. Bonds3

About [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone

[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone (PubChem CID 3712618) has the molecular formula C22H19BrN4OS and a molecular weight of 467.39 g/mol. Its IUPAC name is [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone
PubChem CID3712618
Molecular FormulaC22H19BrN4OS
Molecular Weight467.39 g/mol
Exact Mass466.05
IUPAC Name[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2ccccc12)N1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C22H19BrN4OS/c23-16-5-3-4-15(12-16)19-13-29-21(24-19)14-8-10-27(11-9-14)22(28)20-17-6-1-2-7-18(17)25-26-20/h1-7,12-14H,8-11H2,(H,25,26)
InChIKeyMEMKMPKYNBCXMM-UHFFFAOYSA-N
XLogP5.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.39
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone?
The IUPAC name of [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone (CID 3712618) is [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone.
What is the SMILES notation for [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone?
The canonical SMILES for [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone is O=C(c1n[nH]c2ccccc12)N1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1.
What is the InChIKey of [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone?
The InChIKey is MEMKMPKYNBCXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4OS/c23-16-5-3-4-15(12-16)19-13-29-21(24-19)14-8-10-27(11-9-14)22(28)20-17-6-1-2-7-18(17)25-26-20/h1-7,12-14H,8-11H2,(H,25,26).
What are the key properties of [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone?
[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone has a molecular weight of 467.39 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone is sourced from PubChem (CID 3712618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).