N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine

C16H20N2O2S — CID 9421307

IUPACN-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
SMILESCC(C)(C)Nc1nc(-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C16H20N2O2S/c1-16(2,3)18-15-17-12(10-21-15)11-5-6-13-14(9-11)20-8-4-7-19-13/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyNUZLZNQXTIVDAN-UHFFFAOYSA-N
MW304.41 g/mol
LogP4.18
Rot. Bonds2

About N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine

N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine (PubChem CID 9421307) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
PubChem CID9421307
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC NameN-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
SMILESCC(C)(C)Nc1nc(-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C16H20N2O2S/c1-16(2,3)18-15-17-12(10-21-15)11-5-6-13-14(9-11)20-8-4-7-19-13/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyNUZLZNQXTIVDAN-UHFFFAOYSA-N
XLogP4.18
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine
CID 9441746
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine
CID 9420029
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
CID 9320259
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 2329444
N-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 17482470
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2-carboxylic acid
CID 79566785
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 5079800
4-(1,3-benzodioxol-5-yl)-N-cyclopentyl-1,3-thiazol-2-amine
CID 8961741
4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
CID 110827972
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119677685
1-amino-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]cyclopentane-1-carboxamide
CID 119264941
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine
CID 61336845

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine (CID 9421307) is N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine is CC(C)(C)Nc1nc(-c2ccc3c(c2)OCCCO3)cs1.
What is the InChIKey of N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
The InChIKey is NUZLZNQXTIVDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-16(2,3)18-15-17-12(10-21-15)11-5-6-13-14(9-11)20-8-4-7-19-13/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18).
What are the key properties of N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine has a molecular weight of 304.41 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 9421307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).