[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

C22H23F2N5O2S — CID 59625878

IUPAC[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc2c(ccn2CC(F)F)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C22H23F2N5O2S/c23-19(24)14-28-5-3-15-11-16(1-2-18(15)28)21(30)29-12-17(13-29)26-6-8-27(9-7-26)22(31)20-25-4-10-32-20/h1-5,10-11,17,19H,6-9,12-14H2
InChIKeyZNFAWQBIAREGHK-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.65
Rot. Bonds5

About [1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 59625878) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID59625878
Molecular FormulaC22H23F2N5O2S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc2c(ccn2CC(F)F)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C22H23F2N5O2S/c23-19(24)14-28-5-3-15-11-16(1-2-18(15)28)21(30)29-12-17(13-29)26-6-8-27(9-7-26)22(31)20-25-4-10-32-20/h1-5,10-11,17,19H,6-9,12-14H2
InChIKeyZNFAWQBIAREGHK-UHFFFAOYSA-N
XLogP2.65
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of [1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 59625878) is [1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for [1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(c1ccc2c(ccn2CC(F)F)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.
What is the InChIKey of [1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is ZNFAWQBIAREGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c23-19(24)14-28-5-3-15-11-16(1-2-18(15)28)21(30)29-12-17(13-29)26-6-8-27(9-7-26)22(31)20-25-4-10-32-20/h1-5,10-11,17,19H,6-9,12-14H2.
What are the key properties of [1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 459.52 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 59625878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).