N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C24H23N5O3S — CID 25233065

IUPACN-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23N5O3S/c30-23(16-5-6-21-22(11-16)32-15-31-21)26-19-4-2-1-3-18(19)20-13-29-17(14-33-24(29)27-20)12-28-9-7-25-8-10-28/h1-6,11,13-14,25H,7-10,12,15H2,(H,26,30)
InChIKeyVAQBHSMWSNHMBG-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.45
Rot. Bonds5

About N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 25233065) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID25233065
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC NameN-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23N5O3S/c30-23(16-5-6-21-22(11-16)32-15-31-21)26-19-4-2-1-3-18(19)20-13-29-17(14-33-24(29)27-20)12-28-9-7-25-8-10-28/h1-6,11,13-14,25H,7-10,12,15H2,(H,26,30)
InChIKeyVAQBHSMWSNHMBG-UHFFFAOYSA-N
XLogP3.45
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 25233065) is N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VAQBHSMWSNHMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c30-23(16-5-6-21-22(11-16)32-15-31-21)26-19-4-2-1-3-18(19)20-13-29-17(14-33-24(29)27-20)12-28-9-7-25-8-10-28/h1-6,11,13-14,25H,7-10,12,15H2,(H,26,30).
What are the key properties of N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 461.55 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 25233065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).