2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione

C27H25N5O3S — CID 138643239

IUPAC2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1CC1CCCC(=O)N1
InChIInChI=1S/C27H25N5O3S/c1-17-25-21(14-24(34)30(17)16-19-10-7-13-23(33)28-19)31(15-18-8-3-2-4-9-18)32(26(25)35)27-29-20-11-5-6-12-22(20)36-27/h2-6,8-9,11-12,14,19H,7,10,13,15-16H2,1H3,(H,28,33)
InChIKeyCAJVQFDUBKMBES-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.59
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione

2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 138643239) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID138643239
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1CC1CCCC(=O)N1
InChIInChI=1S/C27H25N5O3S/c1-17-25-21(14-24(34)30(17)16-19-10-7-13-23(33)28-19)31(15-18-8-3-2-4-9-18)32(26(25)35)27-29-20-11-5-6-12-22(20)36-27/h2-6,8-9,11-12,14,19H,7,10,13,15-16H2,1H3,(H,28,33)
InChIKeyCAJVQFDUBKMBES-UHFFFAOYSA-N
XLogP3.59
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione (CID 138643239) is 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione is Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1CC1CCCC(=O)N1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is CAJVQFDUBKMBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-17-25-21(14-24(34)30(17)16-19-10-7-13-23(33)28-19)31(15-18-8-3-2-4-9-18)32(26(25)35)27-29-20-11-5-6-12-22(20)36-27/h2-6,8-9,11-12,14,19H,7,10,13,15-16H2,1H3,(H,28,33).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione?
2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 499.60 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 138643239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).