N-[1-[4-(azetidin-1-ylmethyl)-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C25H23ClN6OS — CID 16750164

IUPACN-[1-[4-(azetidin-1-ylmethyl)-2-chlorophenyl]-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(CN3CCC3)cc1Cl)CC2
InChIInChI=1S/C25H23ClN6OS/c1-15(33)28-25-29-20-7-6-18-22(17-4-2-9-27-13-17)30-32(23(18)24(20)34-25)21-8-5-16(12-19(21)26)14-31-10-3-11-31/h2,4-5,8-9,12-13H,3,6-7,10-11,14H2,1H3,(H,28,29,33)
InChIKeyIAHVVSLMVLOAQZ-UHFFFAOYSA-N
MW491.02 g/mol
LogP4.97
Rot. Bonds5

About N-[1-[4-(azetidin-1-ylmethyl)-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[4-(azetidin-1-ylmethyl)-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 16750164) has the molecular formula C25H23ClN6OS and a molecular weight of 491.02 g/mol. Its IUPAC name is N-[1-[4-(azetidin-1-ylmethyl)-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-(azetidin-1-ylmethyl)-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID16750164
Molecular FormulaC25H23ClN6OS
Molecular Weight491.02 g/mol
Exact Mass490.13
IUPAC NameN-[1-[4-(azetidin-1-ylmethyl)-2-chlorophenyl]-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(CN3CCC3)cc1Cl)CC2
InChIInChI=1S/C25H23ClN6OS/c1-15(33)28-25-29-20-7-6-18-22(17-4-2-9-27-13-17)30-32(23(18)24(20)34-25)21-8-5-16(12-19(21)26)14-31-10-3-11-31/h2,4-5,8-9,12-13H,3,6-7,10-11,14H2,1H3,(H,28,29,33)
InChIKeyIAHVVSLMVLOAQZ-UHFFFAOYSA-N
XLogP4.97
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(azetidin-1-ylmethyl)-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-[4-(azetidin-1-ylmethyl)-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 16750164) is N-[1-[4-(azetidin-1-ylmethyl)-2-chlorophenyl]-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-(azetidin-1-ylmethyl)-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-[4-(azetidin-1-ylmethyl)-2-chlorophenyl]-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(CN3CCC3)cc1Cl)CC2.
What is the InChIKey of N-[1-[4-(azetidin-1-ylmethyl)-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is IAHVVSLMVLOAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6OS/c1-15(33)28-25-29-20-7-6-18-22(17-4-2-9-27-13-17)30-32(23(18)24(20)34-25)21-8-5-16(12-19(21)26)14-31-10-3-11-31/h2,4-5,8-9,12-13H,3,6-7,10-11,14H2,1H3,(H,28,29,33).
What are the key properties of N-[1-[4-(azetidin-1-ylmethyl)-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-[4-(azetidin-1-ylmethyl)-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 491.02 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(azetidin-1-ylmethyl)-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 16750164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).