N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine

C19H37N5O4S — CID 161194734

IUPACN-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine
SMILESC=S1(=O)CCN(Cc2cnnn2CCOCCOCCOCCNC(C)C)CC1
InChIInChI=1S/C19H37N5O4S/c1-18(2)20-4-8-26-10-12-28-13-11-27-9-5-24-19(16-21-22-24)17-23-6-14-29(3,25)15-7-23/h16,18,20H,3-15,17H2,1-2H3
InChIKeyPOSRVVKJGNETSQ-UHFFFAOYSA-N
MW431.60 g/mol
LogP-0.14
Rot. Bonds15

About N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine

N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine (PubChem CID 161194734) has the molecular formula C19H37N5O4S and a molecular weight of 431.60 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine
PubChem CID161194734
Molecular FormulaC19H37N5O4S
Molecular Weight431.60 g/mol
Exact Mass431.26
IUPAC NameN-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine
SMILESC=S1(=O)CCN(Cc2cnnn2CCOCCOCCOCCNC(C)C)CC1
InChIInChI=1S/C19H37N5O4S/c1-18(2)20-4-8-26-10-12-28-13-11-27-9-5-24-19(16-21-22-24)17-23-6-14-29(3,25)15-7-23/h16,18,20H,3-15,17H2,1-2H3
InChIKeyPOSRVVKJGNETSQ-UHFFFAOYSA-N
XLogP-0.14
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine?
The IUPAC name of N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine (CID 161194734) is N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine is C=S1(=O)CCN(Cc2cnnn2CCOCCOCCOCCNC(C)C)CC1.
What is the InChIKey of N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine?
The InChIKey is POSRVVKJGNETSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O4S/c1-18(2)20-4-8-26-10-12-28-13-11-27-9-5-24-19(16-21-22-24)17-23-6-14-29(3,25)15-7-23/h16,18,20H,3-15,17H2,1-2H3.
What are the key properties of N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine?
N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine has a molecular weight of 431.60 g/mol, XLogP of -0.14, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine is sourced from PubChem (CID 161194734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).