N-[1-[2-chloro-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C27H23ClN6O3S — CID 59255713

About N-[1-[2-chloro-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[2-chloro-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 59255713) has the molecular formula C27H23ClN6O3S and a molecular weight of 547.04 g/mol. Its IUPAC name is N-[1-[2-chloro-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-chloro-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
• PubChem CID: 59255713
• Molecular Formula: C27H23ClN6O3S
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.12
• IUPAC Name: N-[1-[2-chloro-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
• SMILES: CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N3CC4CC3CO4)cc1Cl)CC2
• InChI: InChI=1S/C27H23ClN6O3S/c1-14(35)30-27-31-21-6-5-19-23(16-3-2-8-29-11-16)32-34(24(19)25(21)38-27)22-7-4-15(9-20(22)28)26(36)33-12-18-10-17(33)13-37-18/h2-4,7-9,11,17-18H,5-6,10,12-13H2,1H3,(H,30,31,35)
• InChIKey: KIGORJHJIFQBOG-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The IUPAC name of N-[1-[2-chloro-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 59255713) is N-[1-[2-chloro-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)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-[2-chloro-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The canonical SMILES for N-[1-[2-chloro-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)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(C(=O)N3CC4CC3CO4)cc1Cl)CC2.

What is the InChIKey of N-[1-[2-chloro-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The InChIKey is KIGORJHJIFQBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O3S/c1-14(35)30-27-31-21-6-5-19-23(16-3-2-8-29-11-16)32-34(24(19)25(21)38-27)22-7-4-15(9-20(22)28)26(36)33-12-18-10-17(33)13-37-18/h2-4,7-9,11,17-18H,5-6,10,12-13H2,1H3,(H,30,31,35).

What are the key properties of N-[1-[2-chloro-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

N-[1-[2-chloro-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 547.04 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-chloro-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 59255713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).