N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine

C21H26N4O2S — CID 119108528

IUPACN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine
SMILESCCc1nc(CCNCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C21H26N4O2S/c1-3-20-23-17(14-28-20)7-8-22-12-16-13-25(2)24-21(16)15-5-6-18-19(11-15)27-10-4-9-26-18/h5-6,11,13-14,22H,3-4,7-10,12H2,1-2H3
InChIKeyICMPQUGONHHSAX-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.60
Rot. Bonds7

About N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine

N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine (PubChem CID 119108528) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine
PubChem CID119108528
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine
SMILESCCc1nc(CCNCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C21H26N4O2S/c1-3-20-23-17(14-28-20)7-8-22-12-16-13-25(2)24-21(16)15-5-6-18-19(11-15)27-10-4-9-26-18/h5-6,11,13-14,22H,3-4,7-10,12H2,1-2H3
InChIKeyICMPQUGONHHSAX-UHFFFAOYSA-N
XLogP3.60
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine (CID 119108528) is N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine is CCc1nc(CCNCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)cs1.
What is the InChIKey of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine?
The InChIKey is ICMPQUGONHHSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-3-20-23-17(14-28-20)7-8-22-12-16-13-25(2)24-21(16)15-5-6-18-19(11-15)27-10-4-9-26-18/h5-6,11,13-14,22H,3-4,7-10,12H2,1-2H3.
What are the key properties of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine?
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine has a molecular weight of 398.53 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 119108528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).