3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile

C21H33N2O3PS2 — CID 164565381

IUPAC3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile
SMILESCOc1ccc([C@H]2SSC(C)(C)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C21H33N2O3PS2/c1-15(2)23(16(3)4)27(25-14-8-13-22)26-20-19(28-29-21(20,5)6)17-9-11-18(24-7)12-10-17/h9-12,15-16,19-20H,8,14H2,1-7H3/t19-,20+,27?/m1/s1
InChIKeyPDOCNXPAISCUNU-NYOMEMIMSA-N
MW456.61 g/mol
LogP6.57
Rot. Bonds10

About 3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 164565381) has the molecular formula C21H33N2O3PS2 and a molecular weight of 456.61 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile
PubChem CID164565381
Molecular FormulaC21H33N2O3PS2
Molecular Weight456.61 g/mol
Exact Mass456.17
IUPAC Name3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile
SMILESCOc1ccc([C@H]2SSC(C)(C)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C21H33N2O3PS2/c1-15(2)23(16(3)4)27(25-14-8-13-22)26-20-19(28-29-21(20,5)6)17-9-11-18(24-7)12-10-17/h9-12,15-16,19-20H,8,14H2,1-7H3/t19-,20+,27?/m1/s1
InChIKeyPDOCNXPAISCUNU-NYOMEMIMSA-N
XLogP6.57
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 164565465
3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170710539
methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate
CID 170710563
(4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile
CID 170710786
3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile
CID 177062786
3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10303642
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 166138055
3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 66603076
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-phenylphenyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 11205017
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 164565439
[3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate
CID 167155499

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile (CID 164565381) is 3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile is COc1ccc([C@H]2SSC(C)(C)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)cc1.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile?
The InChIKey is PDOCNXPAISCUNU-NYOMEMIMSA-N. The full InChI is InChI=1S/C21H33N2O3PS2/c1-15(2)23(16(3)4)27(25-14-8-13-22)26-20-19(28-29-21(20,5)6)17-9-11-18(24-7)12-10-17/h9-12,15-16,19-20H,8,14H2,1-7H3/t19-,20+,27?/m1/s1.
What are the key properties of 3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 456.61 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 164565381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).