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

C13H14N2O2S — CID 60696357

IUPACN-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESc1nc(CNc2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C13H14N2O2S/c1-4-16-12-3-2-10(6-13(12)17-5-1)14-7-11-8-18-9-15-11/h2-3,6,8-9,14H,1,4-5,7H2
InChIKeyIPRLKKDAJGKISC-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.92
Rot. Bonds3

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

N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 60696357) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID60696357
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC NameN-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESc1nc(CNc2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C13H14N2O2S/c1-4-16-12-3-2-10(6-13(12)17-5-1)14-7-11-8-18-9-15-11/h2-3,6,8-9,14H,1,4-5,7H2
InChIKeyIPRLKKDAJGKISC-UHFFFAOYSA-N
XLogP2.92
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.92
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-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 61168858
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 9453652
3,4-difluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60687488
5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid
CID 103232399
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 91641615
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 60727721
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82129027
N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 62746951
N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43663156
3-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61169274
3-chloro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 59740767

Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 60696357) is N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is c1nc(CNc2ccc3c(c2)OCCCO3)cs1.
What is the InChIKey of N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is IPRLKKDAJGKISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-4-16-12-3-2-10(6-13(12)17-5-1)14-7-11-8-18-9-15-11/h2-3,6,8-9,14H,1,4-5,7H2.
What are the key properties of N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 262.33 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 60696357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).