3-methyl-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1-benzofuran-2-carboxamide

C27H25N5O2S — CID 25144588

IUPAC3-methyl-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2-c2nc3cc(CN4CCNCC4)cnc3s2)oc2ccccc12
InChIInChI=1S/C27H25N5O2S/c1-17-19-6-3-5-9-23(19)34-24(17)25(33)30-21-8-4-2-7-20(21)26-31-22-14-18(15-29-27(22)35-26)16-32-12-10-28-11-13-32/h2-9,14-15,28H,10-13,16H2,1H3,(H,30,33)
InChIKeyBZXBOJXFQQAMLW-UHFFFAOYSA-N
MW483.60 g/mol
LogP5.07
Rot. Bonds5

About 3-methyl-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1-benzofuran-2-carboxamide

3-methyl-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 25144588) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 3-methyl-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1-benzofuran-2-carboxamide
PubChem CID25144588
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name3-methyl-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2-c2nc3cc(CN4CCNCC4)cnc3s2)oc2ccccc12
InChIInChI=1S/C27H25N5O2S/c1-17-19-6-3-5-9-23(19)34-24(17)25(33)30-21-8-4-2-7-20(21)26-31-22-14-18(15-29-27(22)35-26)16-32-12-10-28-11-13-32/h2-9,14-15,28H,10-13,16H2,1H3,(H,30,33)
InChIKeyBZXBOJXFQQAMLW-UHFFFAOYSA-N
XLogP5.07
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1-benzofuran-2-carboxamide (CID 25144588) is 3-methyl-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccccc2-c2nc3cc(CN4CCNCC4)cnc3s2)oc2ccccc12.
What is the InChIKey of 3-methyl-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is BZXBOJXFQQAMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-17-19-6-3-5-9-23(19)34-24(17)25(33)30-21-8-4-2-7-20(21)26-31-22-14-18(15-29-27(22)35-26)16-32-12-10-28-11-13-32/h2-9,14-15,28H,10-13,16H2,1H3,(H,30,33).
What are the key properties of 3-methyl-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1-benzofuran-2-carboxamide?
3-methyl-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 483.60 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 25144588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).