N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H21N3O3S — CID 121030663

IUPACN-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)C1COc3ccccc3O1)CSC2
InChIInChI=1S/C18H21N3O3S/c1-18(2,3)21-16(11-9-25-10-12(11)20-21)19-17(22)15-8-23-13-6-4-5-7-14(13)24-15/h4-7,15H,8-10H2,1-3H3,(H,19,22)
InChIKeyWBRAKENEDLKFDX-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.16
Rot. Bonds2

About N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 121030663) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID121030663
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)C1COc3ccccc3O1)CSC2
InChIInChI=1S/C18H21N3O3S/c1-18(2,3)21-16(11-9-25-10-12(11)20-21)19-17(22)15-8-23-13-6-4-5-7-14(13)24-15/h4-7,15H,8-10H2,1-3H3,(H,19,22)
InChIKeyWBRAKENEDLKFDX-UHFFFAOYSA-N
XLogP3.16
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121030454
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 61393027
N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51186150
N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950293
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 16582666
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
(3R)-N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 886351
(3R)-N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7483989
(3S)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 716830
2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride
CID 53352855
N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2821547

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 121030663) is N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(C)n1nc2c(c1NC(=O)C1COc3ccccc3O1)CSC2.
What is the InChIKey of N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WBRAKENEDLKFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-18(2,3)21-16(11-9-25-10-12(11)20-21)19-17(22)15-8-23-13-6-4-5-7-14(13)24-15/h4-7,15H,8-10H2,1-3H3,(H,19,22).
What are the key properties of N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 121030663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).