N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide

C27H31N4O2PS — CID 174169002

IUPACN-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide
SMILESCC1(O)CN(c2ccc(-c3sc(CC(N)CCCNC=O)cc3-c3ccc(C#N)c(P)c3)cc2)C1
InChIInChI=1S/C27H31N4O2PS/c1-27(33)15-31(16-27)22-8-6-18(7-9-22)26-24(19-4-5-20(14-28)25(34)11-19)13-23(35-26)12-21(29)3-2-10-30-17-32/h4-9,11,13,17,21,33H,2-3,10,12,15-16,29,34H2,1H3,(H,30,32)
InChIKeyXKNWURUPFXUIGY-UHFFFAOYSA-N
MW506.61 g/mol
LogP3.42
Rot. Bonds10

About N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide

N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide (PubChem CID 174169002) has the molecular formula C27H31N4O2PS and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide.

Molecular Properties

Compound NameN-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide
PubChem CID174169002
Molecular FormulaC27H31N4O2PS
Molecular Weight506.61 g/mol
Exact Mass506.19
IUPAC NameN-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide
SMILESCC1(O)CN(c2ccc(-c3sc(CC(N)CCCNC=O)cc3-c3ccc(C#N)c(P)c3)cc2)C1
InChIInChI=1S/C27H31N4O2PS/c1-27(33)15-31(16-27)22-8-6-18(7-9-22)26-24(19-4-5-20(14-28)25(34)11-19)13-23(35-26)12-21(29)3-2-10-30-17-32/h4-9,11,13,17,21,33H,2-3,10,12,15-16,29,34H2,1H3,(H,30,32)
InChIKeyXKNWURUPFXUIGY-UHFFFAOYSA-N
XLogP3.42
TPSA102.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide
CID 174168752
N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide
CID 174169290
N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide
CID 174169616
2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile
CID 174166292
4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile
CID 114906912
2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile
CID 160825593
2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979030
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166163
4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile
CID 174169102
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103868182
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979251
4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165797

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide?
The IUPAC name of N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide (CID 174169002) is N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide.
What is the SMILES notation for N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide?
The canonical SMILES for N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide is CC1(O)CN(c2ccc(-c3sc(CC(N)CCCNC=O)cc3-c3ccc(C#N)c(P)c3)cc2)C1.
What is the InChIKey of N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide?
The InChIKey is XKNWURUPFXUIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N4O2PS/c1-27(33)15-31(16-27)22-8-6-18(7-9-22)26-24(19-4-5-20(14-28)25(34)11-19)13-23(35-26)12-21(29)3-2-10-30-17-32/h4-9,11,13,17,21,33H,2-3,10,12,15-16,29,34H2,1H3,(H,30,32).
What are the key properties of N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide?
N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide has a molecular weight of 506.61 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide is sourced from PubChem (CID 174169002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).