N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide

C17H16N4O3S — CID 99875862

IUPACN-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2cnn(C[C@@H]3COc4ccccc4O3)c2)cs1
InChIInChI=1S/C17H16N4O3S/c1-11-19-14(10-25-11)17(22)20-12-6-18-21(7-12)8-13-9-23-15-4-2-3-5-16(15)24-13/h2-7,10,13H,8-9H2,1H3,(H,20,22)/t13-/m1/s1
InChIKeySUOJIWYQLUIVJF-CYBMUJFWSA-N
MW356.41 g/mol
LogP2.74
Rot. Bonds4

About N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide

N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 99875862) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID99875862
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC NameN-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2cnn(C[C@@H]3COc4ccccc4O3)c2)cs1
InChIInChI=1S/C17H16N4O3S/c1-11-19-14(10-25-11)17(22)20-12-6-18-21(7-12)8-13-9-23-15-4-2-3-5-16(15)24-13/h2-7,10,13H,8-9H2,1H3,(H,20,22)/t13-/m1/s1
InChIKeySUOJIWYQLUIVJF-CYBMUJFWSA-N
XLogP2.74
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-methoxybenzamide
CID 90622553
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 99883314
2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
CID 90622570
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 99875865
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]butanamide
CID 90622542
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea
CID 90622776
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-1H-indole-3-carboxamide
CID 99875901
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea
CID 99876023
2-cyclopropyl-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 90622725
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide
CID 90622552
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-fluorobenzamide
CID 90622648

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide (CID 99875862) is N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)Nc2cnn(C[C@@H]3COc4ccccc4O3)c2)cs1.
What is the InChIKey of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is SUOJIWYQLUIVJF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-11-19-14(10-25-11)17(22)20-12-6-18-21(7-12)8-13-9-23-15-4-2-3-5-16(15)24-13/h2-7,10,13H,8-9H2,1H3,(H,20,22)/t13-/m1/s1.
What are the key properties of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 356.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 99875862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).