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

C16H20N2O2S — CID 9420029

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine
SMILESCC(C)CNc1nc(-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C16H20N2O2S/c1-11(2)9-17-16-18-13(10-21-16)12-4-5-14-15(8-12)20-7-3-6-19-14/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyKHXJYMVNJDGIMX-UHFFFAOYSA-N
MW304.41 g/mol
LogP4.04
Rot. Bonds4

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

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine (PubChem CID 9420029) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine
PubChem CID9420029
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine
SMILESCC(C)CNc1nc(-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C16H20N2O2S/c1-11(2)9-17-16-18-13(10-21-16)12-4-5-14-15(8-12)20-7-3-6-19-14/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyKHXJYMVNJDGIMX-UHFFFAOYSA-N
XLogP4.04
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.04
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
N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
CID 9421307
6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 7529091
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylpentanamide
CID 75981896
N-(2-methylpropyl)-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
CID 60642186
4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
CID 110827972
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine
CID 61336845
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
CID 9320259
4-(3-fluorophenyl)-N-(2-methylpropyl)-1,3-thiazol-2-amine
CID 9420037
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanamine
CID 5160609
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

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine (CID 9420029) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine is CC(C)CNc1nc(-c2ccc3c(c2)OCCCO3)cs1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine?
The InChIKey is KHXJYMVNJDGIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11(2)9-17-16-18-13(10-21-16)12-4-5-14-15(8-12)20-7-3-6-19-14/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine has a molecular weight of 304.41 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 9420029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).