1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide

C22H27F2N5O2S — CID 67410748

IUPAC1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
SMILESCc1ccc(CN2CCNCC2)cc1-c1ccc2c(n1)N(C)S(=O)(=O)N2CC1CC1(F)F
InChIInChI=1S/C22H27F2N5O2S/c1-15-3-4-16(13-28-9-7-25-8-10-28)11-18(15)19-5-6-20-21(26-19)27(2)32(30,31)29(20)14-17-12-22(17,23)24/h3-6,11,17,25H,7-10,12-14H2,1-2H3
InChIKeyWJIYOKCVWIRWKC-UHFFFAOYSA-N
MW463.55 g/mol
LogP2.62
Rot. Bonds5

About 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide

1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide (PubChem CID 67410748) has the molecular formula C22H27F2N5O2S and a molecular weight of 463.55 g/mol. Its IUPAC name is 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide.

Molecular Properties

Compound Name1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
PubChem CID67410748
Molecular FormulaC22H27F2N5O2S
Molecular Weight463.55 g/mol
Exact Mass463.19
IUPAC Name1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
SMILESCc1ccc(CN2CCNCC2)cc1-c1ccc2c(n1)N(C)S(=O)(=O)N2CC1CC1(F)F
InChIInChI=1S/C22H27F2N5O2S/c1-15-3-4-16(13-28-9-7-25-8-10-28)11-18(15)19-5-6-20-21(26-19)27(2)32(30,31)29(20)14-17-12-22(17,23)24/h3-6,11,17,25H,7-10,12-14H2,1-2H3
InChIKeyWJIYOKCVWIRWKC-UHFFFAOYSA-N
XLogP2.62
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
The IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide (CID 67410748) is 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide.
What is the SMILES notation for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
The canonical SMILES for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide is Cc1ccc(CN2CCNCC2)cc1-c1ccc2c(n1)N(C)S(=O)(=O)N2CC1CC1(F)F.
What is the InChIKey of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
The InChIKey is WJIYOKCVWIRWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O2S/c1-15-3-4-16(13-28-9-7-25-8-10-28)11-18(15)19-5-6-20-21(26-19)27(2)32(30,31)29(20)14-17-12-22(17,23)24/h3-6,11,17,25H,7-10,12-14H2,1-2H3.
What are the key properties of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide has a molecular weight of 463.55 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide is sourced from PubChem (CID 67410748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).