N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C25H21N7OS — CID 59703232

IUPACN-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(Cn3ccnc3)cc1)CC2
InChIInChI=1S/C25H21N7OS/c1-16(33)28-25-29-21-9-8-20-22(18-3-2-10-26-13-18)30-32(23(20)24(21)34-25)19-6-4-17(5-7-19)14-31-12-11-27-15-31/h2-7,10-13,15H,8-9,14H2,1H3,(H,28,29,33)
InChIKeyVSSYKQBVBUIZSM-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.36
Rot. Bonds5

About N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 59703232) has the molecular formula C25H21N7OS and a molecular weight of 467.56 g/mol. Its IUPAC name is N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID59703232
Molecular FormulaC25H21N7OS
Molecular Weight467.56 g/mol
Exact Mass467.15
IUPAC NameN-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(Cn3ccnc3)cc1)CC2
InChIInChI=1S/C25H21N7OS/c1-16(33)28-25-29-21-9-8-20-22(18-3-2-10-26-13-18)30-32(23(20)24(21)34-25)19-6-4-17(5-7-19)14-31-12-11-27-15-31/h2-7,10-13,15H,8-9,14H2,1H3,(H,28,29,33)
InChIKeyVSSYKQBVBUIZSM-UHFFFAOYSA-N
XLogP4.36
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 59703232) is N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(Cn3ccnc3)cc1)CC2.
What is the InChIKey of N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is VSSYKQBVBUIZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7OS/c1-16(33)28-25-29-21-9-8-20-22(18-3-2-10-26-13-18)30-32(23(20)24(21)34-25)19-6-4-17(5-7-19)14-31-12-11-27-15-31/h2-7,10-13,15H,8-9,14H2,1H3,(H,28,29,33).
What are the key properties of N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 467.56 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 59703232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).