N-[3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,5-dimethylpyrazole-3-carboxamide

C23H21N5O3S — CID 25128181

IUPACN-[3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)c2)n(C)n1
InChIInChI=1S/C23H21N5O3S/c1-13-10-19(28(2)27-13)22(30)24-15-4-3-5-16(11-15)31-17-8-9-18-20(12-17)32-23(25-18)26-21(29)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,24,30)(H,25,26,29)
InChIKeyWFMSTKDUQUETMD-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.73
Rot. Bonds6

About N-[3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,5-dimethylpyrazole-3-carboxamide

N-[3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 25128181) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID25128181
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC NameN-[3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)c2)n(C)n1
InChIInChI=1S/C23H21N5O3S/c1-13-10-19(28(2)27-13)22(30)24-15-4-3-5-16(11-15)31-17-8-9-18-20(12-17)32-23(25-18)26-21(29)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,24,30)(H,25,26,29)
InChIKeyWFMSTKDUQUETMD-UHFFFAOYSA-N
XLogP4.73
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,5-dimethylpyrazole-3-carboxamide (CID 25128181) is N-[3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)c2)n(C)n1.
What is the InChIKey of N-[3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is WFMSTKDUQUETMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-13-10-19(28(2)27-13)22(30)24-15-4-3-5-16(11-15)31-17-8-9-18-20(12-17)32-23(25-18)26-21(29)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,24,30)(H,25,26,29).
What are the key properties of N-[3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 25128181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).