2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane

C17H24N3O3PS2 — CID 23766478

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
SMILESS=P(CCSc1nc2ccccc2o1)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C17H24N3O3PS2/c25-24(19-5-9-21-10-6-19,20-7-11-22-12-8-20)13-14-26-17-18-15-3-1-2-4-16(15)23-17/h1-4H,5-14H2
InChIKeyPQAKKWLMHPLLPZ-UHFFFAOYSA-N
MW413.51 g/mol
LogP2.89
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane

2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane (PubChem CID 23766478) has the molecular formula C17H24N3O3PS2 and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
PubChem CID23766478
Molecular FormulaC17H24N3O3PS2
Molecular Weight413.51 g/mol
Exact Mass413.10
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
SMILESS=P(CCSc1nc2ccccc2o1)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C17H24N3O3PS2/c25-24(19-5-9-21-10-6-19,20-7-11-22-12-8-20)13-14-26-17-18-15-3-1-2-4-16(15)23-17/h1-4H,5-14H2
InChIKeyPQAKKWLMHPLLPZ-UHFFFAOYSA-N
XLogP2.89
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
CID 23968840
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-morpholin-4-ylmethanone
CID 36708523
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole
CID 86109288
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]acetamide
CID 9149659
6-chloro-2-(2-morpholin-4-ylethylsulfanyl)-1,3-benzoxazole
CID 9350477
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine
CID 62577459

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane (CID 23766478) is 2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane is S=P(CCSc1nc2ccccc2o1)(N1CCOCC1)N1CCOCC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The InChIKey is PQAKKWLMHPLLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N3O3PS2/c25-24(19-5-9-21-10-6-19,20-7-11-22-12-8-20)13-14-26-17-18-15-3-1-2-4-16(15)23-17/h1-4H,5-14H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane has a molecular weight of 413.51 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 23766478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).