N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine

C16H20N2O2S — CID 63751921

IUPACN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCc1nc(C)c(C(C)Nc2ccc3c(c2)OC(C)(C)O3)s1
InChIInChI=1S/C16H20N2O2S/c1-9-15(21-11(3)17-9)10(2)18-12-6-7-13-14(8-12)20-16(4,5)19-13/h6-8,10,18H,1-5H3
InChIKeyVXDOFMXYIXJFER-UHFFFAOYSA-N
MW304.42 g/mol
LogP4.44
Rot. Bonds3

About N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine (PubChem CID 63751921) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
PubChem CID63751921
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCc1nc(C)c(C(C)Nc2ccc3c(c2)OC(C)(C)O3)s1
InChIInChI=1S/C16H20N2O2S/c1-9-15(21-11(3)17-9)10(2)18-12-6-7-13-14(8-12)20-16(4,5)19-13/h6-8,10,18H,1-5H3
InChIKeyVXDOFMXYIXJFER-UHFFFAOYSA-N
XLogP4.44
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine
CID 43676344
3,4-dichloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63751888
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676207
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide
CID 95354576
3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline
CID 63750612
4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methoxyaniline
CID 82857898
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]quinolin-6-amine
CID 63753119
N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676321
2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine
CID 106757117
N-(1-cyclopropylethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676320
2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol
CID 43676333
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(1,3,4-oxadiazol-2-yl)aniline
CID 63751911

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine (CID 63751921) is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine is Cc1nc(C)c(C(C)Nc2ccc3c(c2)OC(C)(C)O3)s1.
What is the InChIKey of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The InChIKey is VXDOFMXYIXJFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-9-15(21-11(3)17-9)10(2)18-12-6-7-13-14(8-12)20-16(4,5)19-13/h6-8,10,18H,1-5H3.
What are the key properties of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine has a molecular weight of 304.42 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 63751921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).