methyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride

C26H28Cl2N6O2S — CID 171358033

IUPACmethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride
SMILESCOC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C3(N(C)C)CC3)cc1)CC2.Cl.Cl
InChIInChI=1S/C26H26N6O2S.2ClH/c1-31(2)26(12-13-26)17-6-8-18(9-7-17)32-22-19(21(30-32)16-5-4-14-27-15-16)10-11-20-23(22)35-24(28-20)29-25(33)34-3;;/h4-9,14-15H,10-13H2,1-3H3,(H,28,29,33);2*1H
InChIKeyVQCWRIYPGWYYQE-UHFFFAOYSA-N
MW559.52 g/mol
LogP5.73
Rot. Bonds5

About methyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride

methyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride (PubChem CID 171358033) has the molecular formula C26H28Cl2N6O2S and a molecular weight of 559.52 g/mol. Its IUPAC name is methyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride.

Molecular Properties

Compound Namemethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride
PubChem CID171358033
Molecular FormulaC26H28Cl2N6O2S
Molecular Weight559.52 g/mol
Exact Mass558.14
IUPAC Namemethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride
SMILESCOC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C3(N(C)C)CC3)cc1)CC2.Cl.Cl
InChIInChI=1S/C26H26N6O2S.2ClH/c1-31(2)26(12-13-26)17-6-8-18(9-7-17)32-22-19(21(30-32)16-5-4-14-27-15-16)10-11-20-23(22)35-24(28-20)29-25(33)34-3;;/h4-9,14-15H,10-13H2,1-3H3,(H,28,29,33);2*1H
InChIKeyVQCWRIYPGWYYQE-UHFFFAOYSA-N
XLogP5.73
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.52
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride?
The IUPAC name of methyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride (CID 171358033) is methyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride.
What is the SMILES notation for methyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride?
The canonical SMILES for methyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride is COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C3(N(C)C)CC3)cc1)CC2.Cl.Cl.
What is the InChIKey of methyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride?
The InChIKey is VQCWRIYPGWYYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S.2ClH/c1-31(2)26(12-13-26)17-6-8-18(9-7-17)32-22-19(21(30-32)16-5-4-14-27-15-16)10-11-20-23(22)35-24(28-20)29-25(33)34-3;;/h4-9,14-15H,10-13H2,1-3H3,(H,28,29,33);2*1H.
What are the key properties of methyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride?
methyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride has a molecular weight of 559.52 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride is sourced from PubChem (CID 171358033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).