N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine

C16H22ClN2O3PS2 — CID 2799098

IUPACN-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine
SMILESCCOP(=O)(NC(C)C)SCc1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H22ClN2O3PS2/c1-4-22-23(20,19-12(2)3)25-11-14-10-24-16(18-14)9-21-15-7-5-13(17)6-8-15/h5-8,10,12H,4,9,11H2,1-3H3,(H,19,20)
InChIKeyWOHBFPGZJPAZLH-UHFFFAOYSA-N
MW420.92 g/mol
LogP5.75
Rot. Bonds10

About N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine

N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine (PubChem CID 2799098) has the molecular formula C16H22ClN2O3PS2 and a molecular weight of 420.92 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine
PubChem CID2799098
Molecular FormulaC16H22ClN2O3PS2
Molecular Weight420.92 g/mol
Exact Mass420.05
IUPAC NameN-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine
SMILESCCOP(=O)(NC(C)C)SCc1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H22ClN2O3PS2/c1-4-22-23(20,19-12(2)3)25-11-14-10-24-16(18-14)9-21-15-7-5-13(17)6-8-15/h5-8,10,12H,4,9,11H2,1-3H3,(H,19,20)
InChIKeyWOHBFPGZJPAZLH-UHFFFAOYSA-N
XLogP5.75
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.92
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine
CID 2799067
5-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 16594198
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 34141754
N-[(2S)-butan-2-yl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93158607
N-(1-aminopropan-2-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylacetamide
CID 119584983
(2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid
CID 120510644
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanamine
CID 28918170
3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 111122759
(2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 119359348
3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea
CID 46009621
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide
CID 46008342
N-[(2S)-butan-2-yl]-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide
CID 93166030

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine?
The IUPAC name of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine (CID 2799098) is N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine.
What is the SMILES notation for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine?
The canonical SMILES for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine is CCOP(=O)(NC(C)C)SCc1csc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine?
The InChIKey is WOHBFPGZJPAZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN2O3PS2/c1-4-22-23(20,19-12(2)3)25-11-14-10-24-16(18-14)9-21-15-7-5-13(17)6-8-15/h5-8,10,12H,4,9,11H2,1-3H3,(H,19,20).
What are the key properties of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine?
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine has a molecular weight of 420.92 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine is sourced from PubChem (CID 2799098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).