N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide

C19H24N2O3S — CID 95043842

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1nc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C19H24N2O3S/c1-12(2)9-18-21-15(11-25-18)19(22)20-13(3)14-5-6-16-17(10-14)24-8-4-7-23-16/h5-6,10-13H,4,7-9H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyZRRBCSKLFORCRT-ZDUSSCGKSA-N
MW360.48 g/mol
LogP3.99
Rot. Bonds5

About N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 95043842) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide
PubChem CID95043842
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1nc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C19H24N2O3S/c1-12(2)9-18-21-15(11-25-18)19(22)20-13(3)14-5-6-16-17(10-14)24-8-4-7-23-16/h5-6,10-13H,4,7-9H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyZRRBCSKLFORCRT-ZDUSSCGKSA-N
XLogP3.99
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 62787001
2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119699872
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
CID 99958370
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 18158025
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 51956096
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 99785553
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 94024703
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 55580755
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethoxyacetamide
CID 95358538

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide (CID 95043842) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide is CC(C)Cc1nc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCCO3)cs1.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZRRBCSKLFORCRT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-12(2)9-18-21-15(11-25-18)19(22)20-13(3)14-5-6-16-17(10-14)24-8-4-7-23-16/h5-6,10-13H,4,7-9H2,1-3H3,(H,20,22)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 360.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 95043842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).