N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide

C19H23N7O2S — CID 58806356

IUPACN-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide
SMILESCCCCCC(=O)Nc1nc(CON=C(c2ccccc2)c2nnnn2C)cs1
InChIInChI=1S/C19H23N7O2S/c1-3-4-6-11-16(27)21-19-20-15(13-29-19)12-28-23-17(14-9-7-5-8-10-14)18-22-24-25-26(18)2/h5,7-10,13H,3-4,6,11-12H2,1-2H3,(H,20,21,27)
InChIKeyRAZWXBDEROXWDV-UHFFFAOYSA-N
MW413.51 g/mol
LogP3.15
Rot. Bonds10

About N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide

N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide (PubChem CID 58806356) has the molecular formula C19H23N7O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide.

Molecular Properties

Compound NameN-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide
PubChem CID58806356
Molecular FormulaC19H23N7O2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC NameN-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide
SMILESCCCCCC(=O)Nc1nc(CON=C(c2ccccc2)c2nnnn2C)cs1
InChIInChI=1S/C19H23N7O2S/c1-3-4-6-11-16(27)21-19-20-15(13-29-19)12-28-23-17(14-9-7-5-8-10-14)18-22-24-25-26(18)2/h5,7-10,13H,3-4,6,11-12H2,1-2H3,(H,20,21,27)
InChIKeyRAZWXBDEROXWDV-UHFFFAOYSA-N
XLogP3.15
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide?
The IUPAC name of N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide (CID 58806356) is N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide.
What is the SMILES notation for N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide?
The canonical SMILES for N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide is CCCCCC(=O)Nc1nc(CON=C(c2ccccc2)c2nnnn2C)cs1.
What is the InChIKey of N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide?
The InChIKey is RAZWXBDEROXWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S/c1-3-4-6-11-16(27)21-19-20-15(13-29-19)12-28-23-17(14-9-7-5-8-10-14)18-22-24-25-26(18)2/h5,7-10,13H,3-4,6,11-12H2,1-2H3,(H,20,21,27).
What are the key properties of N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide?
N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide has a molecular weight of 413.51 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide is sourced from PubChem (CID 58806356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).