2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide

C24H31N7O4S — CID 136629396

IUPAC2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide
SMILES[H]/N=C(\N)c1nc(Sc2cc(O)c(O)cc2C#N)n(CCC2CCN(C(=O)[C@@H](C)OC)CC2)c1NC=C
InChIInChI=1S/C24H31N7O4S/c1-4-28-22-20(21(26)27)29-24(36-19-12-18(33)17(32)11-16(19)13-25)31(22)10-7-15-5-8-30(9-6-15)23(34)14(2)35-3/h4,11-12,14-15,28,32-33H,1,5-10H2,2-3H3,(H3,26,27)/t14-/m1/s1
InChIKeyORSIPOSACCXLCZ-CQSZACIVSA-N
MW513.62 g/mol
LogP2.82
Rot. Bonds10

About 2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide

2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide (PubChem CID 136629396) has the molecular formula C24H31N7O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide.

Molecular Properties

Compound Name2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide
PubChem CID136629396
Molecular FormulaC24H31N7O4S
Molecular Weight513.62 g/mol
Exact Mass513.22
IUPAC Name2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide
SMILES[H]/N=C(\N)c1nc(Sc2cc(O)c(O)cc2C#N)n(CCC2CCN(C(=O)[C@@H](C)OC)CC2)c1NC=C
InChIInChI=1S/C24H31N7O4S/c1-4-28-22-20(21(26)27)29-24(36-19-12-18(33)17(32)11-16(19)13-25)31(22)10-7-15-5-8-30(9-6-15)23(34)14(2)35-3/h4,11-12,14-15,28,32-33H,1,5-10H2,2-3H3,(H3,26,27)/t14-/m1/s1
InChIKeyORSIPOSACCXLCZ-CQSZACIVSA-N
XLogP2.82
TPSA173.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
CID 136629400
(2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 59580989
3-[1-(2-methoxypropanoyl)piperidin-4-yl]propanoic acid
CID 112568653
(2S)-1-[4-[2-[4-amino-2-[(5-ethenyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 145047939
4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide
CID 66818889
2-[1-[2-(2-cyanophenoxy)propanoyl]piperidin-4-yl]acetamide
CID 56797155
2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid
CID 22941985
[(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
CID 53373728
[(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
CID 68519768
4-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 158781663
(4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 13188154
(2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one
CID 95286152

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide?
The IUPAC name of 2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide (CID 136629396) is 2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide.
What is the SMILES notation for 2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide?
The canonical SMILES for 2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide is [H]/N=C(\N)c1nc(Sc2cc(O)c(O)cc2C#N)n(CCC2CCN(C(=O)[C@@H](C)OC)CC2)c1NC=C.
What is the InChIKey of 2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide?
The InChIKey is ORSIPOSACCXLCZ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H31N7O4S/c1-4-28-22-20(21(26)27)29-24(36-19-12-18(33)17(32)11-16(19)13-25)31(22)10-7-15-5-8-30(9-6-15)23(34)14(2)35-3/h4,11-12,14-15,28,32-33H,1,5-10H2,2-3H3,(H3,26,27)/t14-/m1/s1.
What are the key properties of 2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide?
2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide has a molecular weight of 513.62 g/mol, XLogP of 2.82, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-5-(ethenylamino)-1-[2-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]ethyl]imidazole-4-carboximidamide is sourced from PubChem (CID 136629396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).