ethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne

C20H27IN3O3PS — CID 155743220

IUPACethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne
SMILESC#CC.CC.COc1ccc(SN(CC(=O)NOPI)Cc2cccnc2)cc1
InChIInChI=1S/C15H17IN3O3PS.C3H4.C2H6/c1-21-13-4-6-14(7-5-13)24-19(11-15(20)18-22-23-16)10-12-3-2-8-17-9-12;1-3-2;1-2/h2-9,23H,10-11H2,1H3,(H,18,20);1H,2H3;1-2H3
InChIKeyKLTVWBOIVUKUKR-UHFFFAOYSA-N
MW547.40 g/mol
LogP5.26
Rot. Bonds9

About ethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne

ethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne (PubChem CID 155743220) has the molecular formula C20H27IN3O3PS and a molecular weight of 547.40 g/mol. Its IUPAC name is ethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne.

Molecular Properties

Compound Nameethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne
PubChem CID155743220
Molecular FormulaC20H27IN3O3PS
Molecular Weight547.40 g/mol
Exact Mass547.06
IUPAC Nameethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne
SMILESC#CC.CC.COc1ccc(SN(CC(=O)NOPI)Cc2cccnc2)cc1
InChIInChI=1S/C15H17IN3O3PS.C3H4.C2H6/c1-21-13-4-6-14(7-5-13)24-19(11-15(20)18-22-23-16)10-12-3-2-8-17-9-12;1-3-2;1-2/h2-9,23H,10-11H2,1H3,(H,18,20);1H,2H3;1-2H3
InChIKeyKLTVWBOIVUKUKR-UHFFFAOYSA-N
XLogP5.26
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.40
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl N-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)carbamate
CID 110360643
5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide
CID 142961768
2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 113151269
5-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109191251
3-(4-methoxyphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 45194858
tert-butyl N-[3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55886059
1,3-diaminourea;3-methoxypyridine
CID 175323453
(2R)-2-(4-methoxyphenyl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanol
CID 96540909
N-(4-methoxyphenyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110360592
N'-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 28771920
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-pyridin-3-ylpropanamide
CID 40718725
3-acetamido-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 78805890

Frequently Asked Questions

What is the IUPAC name of ethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne?
The IUPAC name of ethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne (CID 155743220) is ethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne.
What is the SMILES notation for ethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne?
The canonical SMILES for ethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne is C#CC.CC.COc1ccc(SN(CC(=O)NOPI)Cc2cccnc2)cc1.
What is the InChIKey of ethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne?
The InChIKey is KLTVWBOIVUKUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN3O3PS.C3H4.C2H6/c1-21-13-4-6-14(7-5-13)24-19(11-15(20)18-22-23-16)10-12-3-2-8-17-9-12;1-3-2;1-2/h2-9,23H,10-11H2,1H3,(H,18,20);1H,2H3;1-2H3.
What are the key properties of ethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne?
ethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne has a molecular weight of 547.40 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne is sourced from PubChem (CID 155743220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).