3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

C24H23F2N5OS2 — CID 25233238

IUPAC3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cccc(SC(F)F)c1
InChIInChI=1S/C24H23F2N5OS2/c25-23(26)34-18-5-3-4-16(12-18)22(32)28-20-7-2-1-6-19(20)21-14-31-17(15-33-24(31)29-21)13-30-10-8-27-9-11-30/h1-7,12,14-15,23,27H,8-11,13H2,(H,28,32)
InChIKeyFHIOOSQBIZKFPX-UHFFFAOYSA-N
MW499.61 g/mol
LogP5.03
Rot. Bonds7

About 3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 25233238) has the molecular formula C24H23F2N5OS2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
PubChem CID25233238
Molecular FormulaC24H23F2N5OS2
Molecular Weight499.61 g/mol
Exact Mass499.13
IUPAC Name3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cccc(SC(F)F)c1
InChIInChI=1S/C24H23F2N5OS2/c25-23(26)34-18-5-3-4-16(12-18)22(32)28-20-7-2-1-6-19(20)21-14-31-17(15-33-24(31)29-21)13-30-10-8-27-9-11-30/h1-7,12,14-15,23,27H,8-11,13H2,(H,28,32)
InChIKeyFHIOOSQBIZKFPX-UHFFFAOYSA-N
XLogP5.03
TPSA61.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The IUPAC name of 3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 25233238) is 3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.
What is the SMILES notation for 3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The canonical SMILES for 3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cccc(SC(F)F)c1.
What is the InChIKey of 3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The InChIKey is FHIOOSQBIZKFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5OS2/c25-23(26)34-18-5-3-4-16(12-18)22(32)28-20-7-2-1-6-19(20)21-14-31-17(15-33-24(31)29-21)13-30-10-8-27-9-11-30/h1-7,12,14-15,23,27H,8-11,13H2,(H,28,32).
What are the key properties of 3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 499.61 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 25233238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).