2-methylpropyl N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]carbamate

C26H25FN6O3S — CID 59011309

IUPAC2-methylpropyl N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]carbamate
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)OCC(C)C)cc1F)CC2
InChIInChI=1S/C26H25FN6O3S/c1-14(2)13-36-26(35)30-17-6-9-21(19(27)11-17)33-23-18(22(32-33)16-5-4-10-28-12-16)7-8-20-24(23)37-25(31-20)29-15(3)34/h4-6,9-12,14H,7-8,13H2,1-3H3,(H,30,35)(H,29,31,34)
InChIKeyRJKGLDATTYRWKW-UHFFFAOYSA-N
MW520.59 g/mol
LogP5.46
Rot. Bonds6

About 2-methylpropyl N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]carbamate

2-methylpropyl N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]carbamate (PubChem CID 59011309) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-methylpropyl N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]carbamate
PubChem CID59011309
Molecular FormulaC26H25FN6O3S
Molecular Weight520.59 g/mol
Exact Mass520.17
IUPAC Name2-methylpropyl N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]carbamate
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)OCC(C)C)cc1F)CC2
InChIInChI=1S/C26H25FN6O3S/c1-14(2)13-36-26(35)30-17-6-9-21(19(27)11-17)33-23-18(22(32-33)16-5-4-10-28-12-16)7-8-20-24(23)37-25(31-20)29-15(3)34/h4-6,9-12,14H,7-8,13H2,1-3H3,(H,30,35)(H,29,31,34)
InChIKeyRJKGLDATTYRWKW-UHFFFAOYSA-N
XLogP5.46
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]carbamate (CID 59011309) is 2-methylpropyl N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]carbamate is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)OCC(C)C)cc1F)CC2.
What is the InChIKey of 2-methylpropyl N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]carbamate?
The InChIKey is RJKGLDATTYRWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c1-14(2)13-36-26(35)30-17-6-9-21(19(27)11-17)33-23-18(22(32-33)16-5-4-10-28-12-16)7-8-20-24(23)37-25(31-20)29-15(3)34/h4-6,9-12,14H,7-8,13H2,1-3H3,(H,30,35)(H,29,31,34).
What are the key properties of 2-methylpropyl N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]carbamate?
2-methylpropyl N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]carbamate has a molecular weight of 520.59 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]carbamate is sourced from PubChem (CID 59011309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).