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

C18H15ClN2O2S — CID 2746849

IUPACN-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
SMILESClc1ccc(Nc2ncc(-c3ccc4c(c3)OCCCO4)s2)cc1
InChIInChI=1S/C18H15ClN2O2S/c19-13-3-5-14(6-4-13)21-18-20-11-17(24-18)12-2-7-15-16(10-12)23-9-1-8-22-15/h2-7,10-11H,1,8-9H2,(H,20,21)
InChIKeyIUXGRWFTUFEBST-UHFFFAOYSA-N
MW358.85 g/mol
LogP5.37
Rot. Bonds3

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

N-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine (PubChem CID 2746849) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
PubChem CID2746849
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC NameN-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
SMILESClc1ccc(Nc2ncc(-c3ccc4c(c3)OCCCO4)s2)cc1
InChIInChI=1S/C18H15ClN2O2S/c19-13-3-5-14(6-4-13)21-18-20-11-17(24-18)12-2-7-15-16(10-12)23-9-1-8-22-15/h2-7,10-11H,1,8-9H2,(H,20,21)
InChIKeyIUXGRWFTUFEBST-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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Related Compounds

N-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
CID 2746853
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanamine
CID 82302700
3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine
CID 43583883
3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
CID 114836561
4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine
CID 80550965
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine
CID 28832815
5-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-amine
CID 61025357
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine
CID 82342225
2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine
CID 79072757
7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 58689144
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82129027
5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole
CID 80645898

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine (CID 2746849) is N-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine is Clc1ccc(Nc2ncc(-c3ccc4c(c3)OCCCO4)s2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
The InChIKey is IUXGRWFTUFEBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c19-13-3-5-14(6-4-13)21-18-20-11-17(24-18)12-2-7-15-16(10-12)23-9-1-8-22-15/h2-7,10-11H,1,8-9H2,(H,20,21).
What are the key properties of N-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
N-(4-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-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2746849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).