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

C18H15ClN2O2S — CID 2746850

IUPACN-(3-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
SMILESClc1cccc(Nc2ncc(-c3ccc4c(c3)OCCCO4)s2)c1
InChIInChI=1S/C18H15ClN2O2S/c19-13-3-1-4-14(10-13)21-18-20-11-17(24-18)12-5-6-15-16(9-12)23-8-2-7-22-15/h1,3-6,9-11H,2,7-8H2,(H,20,21)
InChIKeyDMPCQWILPPTDJM-UHFFFAOYSA-N
MW358.85 g/mol
LogP5.37
Rot. Bonds3

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

N-(3-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine (PubChem CID 2746850) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
PubChem CID2746850
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC NameN-(3-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
SMILESClc1cccc(Nc2ncc(-c3ccc4c(c3)OCCCO4)s2)c1
InChIInChI=1S/C18H15ClN2O2S/c19-13-3-1-4-14(10-13)21-18-20-11-17(24-18)12-5-6-15-16(9-12)23-8-2-7-22-15/h1,3-6,9-11H,2,7-8H2,(H,20,21)
InChIKeyDMPCQWILPPTDJM-UHFFFAOYSA-N
XLogP5.37
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.85
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-(3-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine (CID 2746850) is N-(3-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(3-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine is Clc1cccc(Nc2ncc(-c3ccc4c(c3)OCCCO4)s2)c1.
What is the InChIKey of N-(3-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
The InChIKey is DMPCQWILPPTDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c19-13-3-1-4-14(10-13)21-18-20-11-17(24-18)12-5-6-15-16(9-12)23-8-2-7-22-15/h1,3-6,9-11H,2,7-8H2,(H,20,21).
What are the key properties of N-(3-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
N-(3-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine has a molecular weight of 358.85 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2746850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).