(4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine

C15H17ClN2O2S — CID 61330890

IUPAC(4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine
SMILESCC(C)(C)c1csc(C(N)c2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C15H17ClN2O2S/c1-15(2,3)11-6-21-14(18-11)12(17)8-4-9(16)13-10(5-8)19-7-20-13/h4-6,12H,7,17H2,1-3H3
InChIKeyKLZXBKXDBPYALL-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.87
Rot. Bonds2

About (4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine

(4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine (PubChem CID 61330890) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is (4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine.

Molecular Properties

Compound Name(4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine
PubChem CID61330890
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name(4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine
SMILESCC(C)(C)c1csc(C(N)c2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C15H17ClN2O2S/c1-15(2,3)11-6-21-14(18-11)12(17)8-4-9(16)13-10(5-8)19-7-20-13/h4-6,12H,7,17H2,1-3H3
InChIKeyKLZXBKXDBPYALL-UHFFFAOYSA-N
XLogP3.87
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine
CID 61332839
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine
CID 61330663
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
(7-chloro-1,3-benzodioxol-5-yl)-(5-propyl-1,2,4-oxadiazol-3-yl)methanamine
CID 43559561
6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine
CID 62204219
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine
CID 61332442
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,3-thiazol-2-yl)methanamine
CID 43558956
N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 61335976
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
N-(3-tert-butyl-1,2-oxazol-5-yl)-7-chloro-1,3-benzodioxole-5-carboxamide
CID 9467437
tert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate
CID 66338000

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine?
The IUPAC name of (4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine (CID 61330890) is (4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine.
What is the SMILES notation for (4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine?
The canonical SMILES for (4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine is CC(C)(C)c1csc(C(N)c2cc(Cl)c3c(c2)OCO3)n1.
What is the InChIKey of (4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine?
The InChIKey is KLZXBKXDBPYALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-15(2,3)11-6-21-14(18-11)12(17)8-4-9(16)13-10(5-8)19-7-20-13/h4-6,12H,7,17H2,1-3H3.
What are the key properties of (4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine?
(4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine has a molecular weight of 324.83 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine is sourced from PubChem (CID 61330890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).