N-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide

C15H18N3OPS — CID 139541717

IUPACN-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide
SMILESCCN1PC(NC(=O)c2ccc3sc(C)nc3c2)C12CC2
InChIInChI=1S/C15H18N3OPS/c1-3-18-15(6-7-15)14(20-18)17-13(19)10-4-5-12-11(8-10)16-9(2)21-12/h4-5,8,14,20H,3,6-7H2,1-2H3,(H,17,19)
InChIKeySJAXBMKISFDFCO-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.12
Rot. Bonds3

About N-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide

N-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide (PubChem CID 139541717) has the molecular formula C15H18N3OPS and a molecular weight of 319.37 g/mol. Its IUPAC name is N-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide
PubChem CID139541717
Molecular FormulaC15H18N3OPS
Molecular Weight319.37 g/mol
Exact Mass319.09
IUPAC NameN-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide
SMILESCCN1PC(NC(=O)c2ccc3sc(C)nc3c2)C12CC2
InChIInChI=1S/C15H18N3OPS/c1-3-18-15(6-7-15)14(20-18)17-13(19)10-4-5-12-11(8-10)16-9(2)21-12/h4-5,8,14,20H,3,6-7H2,1-2H3,(H,17,19)
InChIKeySJAXBMKISFDFCO-UHFFFAOYSA-N
XLogP3.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide (CID 139541717) is N-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide is CCN1PC(NC(=O)c2ccc3sc(C)nc3c2)C12CC2.
What is the InChIKey of N-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide?
The InChIKey is SJAXBMKISFDFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N3OPS/c1-3-18-15(6-7-15)14(20-18)17-13(19)10-4-5-12-11(8-10)16-9(2)21-12/h4-5,8,14,20H,3,6-7H2,1-2H3,(H,17,19).
What are the key properties of N-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide?
N-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide has a molecular weight of 319.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 139541717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).