N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C18H12N4O3S2 — CID 55791866

IUPACN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C18H12N4O3S2/c23-17(12-7-11(21-22-12)16-2-1-5-26-16)20-18-19-13(8-27-18)10-3-4-14-15(6-10)25-9-24-14/h1-8H,9H2,(H,21,22)(H,19,20,23)
InChIKeyXJZXDQWFWXUISP-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.24
Rot. Bonds4

About N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 55791866) has the molecular formula C18H12N4O3S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID55791866
Molecular FormulaC18H12N4O3S2
Molecular Weight396.45 g/mol
Exact Mass396.04
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C18H12N4O3S2/c23-17(12-7-11(21-22-12)16-2-1-5-26-16)20-18-19-13(8-27-18)10-3-4-14-15(6-10)25-9-24-14/h1-8H,9H2,(H,21,22)(H,19,20,23)
InChIKeyXJZXDQWFWXUISP-UHFFFAOYSA-N
XLogP4.24
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 19509204
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-bromothiophene-2-carboxamide
CID 5080929
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 8504539
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 861896
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide
CID 18127706
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 2329444
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide
CID 24569753
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide
CID 7266948
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 24569739
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)acetamide
CID 16911259
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 121084039
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide
CID 2329434

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 55791866) is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cc(-c2cccs2)[nH]n1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is XJZXDQWFWXUISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3S2/c23-17(12-7-11(21-22-12)16-2-1-5-26-16)20-18-19-13(8-27-18)10-3-4-14-15(6-10)25-9-24-14/h1-8H,9H2,(H,21,22)(H,19,20,23).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 55791866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).