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

C24H21FN6O3S — CID 59011250

IUPACmethyl N-[1-[4-(dimethylcarbamoyl)-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
SMILESCOC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1F)CC2
InChIInChI=1S/C24H21FN6O3S/c1-30(2)22(32)13-6-9-18(16(25)11-13)31-20-15(19(29-31)14-5-4-10-26-12-14)7-8-17-21(20)35-23(27-17)28-24(33)34-3/h4-6,9-12H,7-8H2,1-3H3,(H,27,28,33)
InChIKeyACULNBBLUALXIG-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.18
Rot. Bonds4

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

methyl N-[1-[4-(dimethylcarbamoyl)-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 59011250) has the molecular formula C24H21FN6O3S and a molecular weight of 492.54 g/mol. Its IUPAC name is methyl N-[1-[4-(dimethylcarbamoyl)-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-(dimethylcarbamoyl)-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
PubChem CID59011250
Molecular FormulaC24H21FN6O3S
Molecular Weight492.54 g/mol
Exact Mass492.14
IUPAC Namemethyl N-[1-[4-(dimethylcarbamoyl)-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
SMILESCOC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1F)CC2
InChIInChI=1S/C24H21FN6O3S/c1-30(2)22(32)13-6-9-18(16(25)11-13)31-20-15(19(29-31)14-5-4-10-26-12-14)7-8-17-21(20)35-23(27-17)28-24(33)34-3/h4-6,9-12H,7-8H2,1-3H3,(H,27,28,33)
InChIKeyACULNBBLUALXIG-UHFFFAOYSA-N
XLogP4.18
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-(dimethylcarbamoyl)-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The IUPAC name of methyl N-[1-[4-(dimethylcarbamoyl)-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 59011250) is methyl N-[1-[4-(dimethylcarbamoyl)-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-(dimethylcarbamoyl)-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-(dimethylcarbamoyl)-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1F)CC2.
What is the InChIKey of methyl N-[1-[4-(dimethylcarbamoyl)-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The InChIKey is ACULNBBLUALXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3S/c1-30(2)22(32)13-6-9-18(16(25)11-13)31-20-15(19(29-31)14-5-4-10-26-12-14)7-8-17-21(20)35-23(27-17)28-24(33)34-3/h4-6,9-12H,7-8H2,1-3H3,(H,27,28,33).
What are the key properties of methyl N-[1-[4-(dimethylcarbamoyl)-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
methyl N-[1-[4-(dimethylcarbamoyl)-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 492.54 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-(dimethylcarbamoyl)-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 59011250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).