methyl N-[1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

C27H27FN6O3S — CID 58265697

About methyl N-[1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

methyl N-[1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 58265697) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is methyl N-[1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• PubChem CID: 58265697
• Molecular Formula: C27H27FN6O3S
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.18
• IUPAC Name: methyl N-[1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• SMILES: COC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccc(F)c(CN3CCOCC3)c1)CC2
• InChI: InChI=1S/C27H27FN6O3S/c1-16-3-4-17(14-29-16)23-20-6-8-22-25(38-26(30-22)31-27(35)36-2)24(20)34(32-23)19-5-7-21(28)18(13-19)15-33-9-11-37-12-10-33/h3-5,7,13-14H,6,8-12,15H2,1-2H3,(H,30,31,35)
• InChIKey: VKPUUFVPRYBIBX-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The IUPAC name of methyl N-[1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 58265697) is methyl N-[1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

What is the SMILES notation for methyl N-[1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The canonical SMILES for methyl N-[1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is COC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccc(F)c(CN3CCOCC3)c1)CC2.

What is the InChIKey of methyl N-[1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The InChIKey is VKPUUFVPRYBIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c1-16-3-4-17(14-29-16)23-20-6-8-22-25(38-26(30-22)31-27(35)36-2)24(20)34(32-23)19-5-7-21(28)18(13-19)15-33-9-11-37-12-10-33/h3-5,7,13-14H,6,8-12,15H2,1-2H3,(H,30,31,35).

What are the key properties of methyl N-[1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

methyl N-[1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 534.62 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 58265697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).