[3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate

C15H13N4O5PS — CID 166829925

IUPAC[3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
SMILESN#CC(N)c1csc(C(=O)c2cn(COP(=O)(O)O)c3ccccc23)n1
InChIInChI=1S/C15H13N4O5PS/c16-5-11(17)12-7-26-15(18-12)14(20)10-6-19(8-24-25(21,22)23)13-4-2-1-3-9(10)13/h1-4,6-7,11H,8,17H2,(H2,21,22,23)
InChIKeySIBCPPRLZFKZPD-UHFFFAOYSA-N
MW392.33 g/mol
LogP1.92
Rot. Bonds6

About [3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate

[3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate (PubChem CID 166829925) has the molecular formula C15H13N4O5PS and a molecular weight of 392.33 g/mol. Its IUPAC name is [3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
PubChem CID166829925
Molecular FormulaC15H13N4O5PS
Molecular Weight392.33 g/mol
Exact Mass392.03
IUPAC Name[3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
SMILESN#CC(N)c1csc(C(=O)c2cn(COP(=O)(O)O)c3ccccc23)n1
InChIInChI=1S/C15H13N4O5PS/c16-5-11(17)12-7-26-15(18-12)14(20)10-6-19(8-24-25(21,22)23)13-4-2-1-3-9(10)13/h1-4,6-7,11H,8,17H2,(H2,21,22,23)
InChIKeySIBCPPRLZFKZPD-UHFFFAOYSA-N
XLogP1.92
TPSA151.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829919
[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829971
[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829906
[3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate
CID 166829968
[5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate
CID 166829917
methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 142391643
disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate
CID 162256803
[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate
CID 155231634
5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid
CID 155231632
4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one
CID 158402235
3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid
CID 155664074
methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 158876830

Frequently Asked Questions

What is the IUPAC name of [3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate (CID 166829925) is [3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate is N#CC(N)c1csc(C(=O)c2cn(COP(=O)(O)O)c3ccccc23)n1.
What is the InChIKey of [3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate?
The InChIKey is SIBCPPRLZFKZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N4O5PS/c16-5-11(17)12-7-26-15(18-12)14(20)10-6-19(8-24-25(21,22)23)13-4-2-1-3-9(10)13/h1-4,6-7,11H,8,17H2,(H2,21,22,23).
What are the key properties of [3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate?
[3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate has a molecular weight of 392.33 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 166829925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).