N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

C20H22N4O3S — CID 94019812

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1csc(-c2cnn(C)c2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22N4O3S/c1-12(2)18(13-4-5-16-17(8-13)27-7-6-26-16)23-19(25)15-11-28-20(22-15)14-9-21-24(3)10-14/h4-5,8-12,18H,6-7H2,1-3H3,(H,23,25)/t18-/m1/s1
InChIKeySDIMIIUPSDAHDW-GOSISDBHSA-N
MW398.49 g/mol
LogP3.44
Rot. Bonds5

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 94019812) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID94019812
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1csc(-c2cnn(C)c2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22N4O3S/c1-12(2)18(13-4-5-16-17(8-13)27-7-6-26-16)23-19(25)15-11-28-20(22-15)14-9-21-24(3)10-14/h4-5,8-12,18H,6-7H2,1-3H3,(H,23,25)/t18-/m1/s1
InChIKeySDIMIIUPSDAHDW-GOSISDBHSA-N
XLogP3.44
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-5-methylpyrazine-2-carboxamide
CID 27676248
(2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119363400
N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 47047800
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 62787001
N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 94442508
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 55818214
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 9100738
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638
N-[2-(N-methylanilino)propyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55791148
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 18149183
3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide
CID 16563490
N-(2-hydroxyethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 78887275

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 94019812) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is CC(C)[C@@H](NC(=O)c1csc(-c2cnn(C)c2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is SDIMIIUPSDAHDW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12(2)18(13-4-5-16-17(8-13)27-7-6-26-16)23-19(25)15-11-28-20(22-15)14-9-21-24(3)10-14/h4-5,8-12,18H,6-7H2,1-3H3,(H,23,25)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 94019812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).