N-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide

C47H45N8O2S2+ — CID 154694980

IUPACN-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide
SMILESCC1C(/C=C/c2csc(NC(=O)c3cccn3CCCc3ccncc3)n2)=CC=CC1[n+]1ccc(Cn2cccc2C(=O)Nc2nc(CCc3ccccc3)cs2)cc1
InChIInChI=1S/C47H44N8O2S2/c1-34-38(17-19-40-33-59-47(50-40)51-44(56)42-14-7-27-53(42)26-6-11-36-20-24-48-25-21-36)12-5-13-41(34)54-29-22-37(23-30-54)31-55-28-8-15-43(55)45(57)52-46-49-39(32-58-46)18-16-35-9-3-2-4-10-35/h2-5,7-10,12-15,17,19-25,27-30,32-34,41H,6,11,16,18,26,31H2,1H3,(H-,49,50,51,52,56,57)/p+1/b19-17+
InChIKeyGAYFKVJDWKAZHH-HTXNQAPBSA-O
MW818.07 g/mol
LogP9.24
Rot. Bonds16

About N-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide

N-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide (PubChem CID 154694980) has the molecular formula C47H45N8O2S2+ and a molecular weight of 818.07 g/mol. Its IUPAC name is N-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide
PubChem CID154694980
Molecular FormulaC47H45N8O2S2+
Molecular Weight818.07 g/mol
Exact Mass817.31
IUPAC NameN-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide
SMILESCC1C(/C=C/c2csc(NC(=O)c3cccn3CCCc3ccncc3)n2)=CC=CC1[n+]1ccc(Cn2cccc2C(=O)Nc2nc(CCc3ccccc3)cs2)cc1
InChIInChI=1S/C47H44N8O2S2/c1-34-38(17-19-40-33-59-47(50-40)51-44(56)42-14-7-27-53(42)26-6-11-36-20-24-48-25-21-36)12-5-13-41(34)54-29-22-37(23-30-54)31-55-28-8-15-43(55)45(57)52-46-49-39(32-58-46)18-16-35-9-3-2-4-10-35/h2-5,7-10,12-15,17,19-25,27-30,32-34,41H,6,11,16,18,26,31H2,1H3,(H-,49,50,51,52,56,57)/p+1/b19-17+
InChIKeyGAYFKVJDWKAZHH-HTXNQAPBSA-O
XLogP9.24
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.07
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide with MolForge

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Related Compounds

N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 84973057
N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 84973067
2-[5-methyl-4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049629
N-{[4-(4-phenyl-1,3-thiazol-2-yl)-1-piperazinyl]carbothioyl}nicotinamide
CID 1017558
1-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrrole-2-carboxamide
CID 2594234
N-[2-[[5-(6-amino-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-benzylpyridine-4-carboxamide
CID 71681728
(3-Cyclohexyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone
CID 134132776
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide
CID 137636047
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
CID 137646365
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]pyridine-2-carboxamide
CID 137660783
N-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 44596288
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 56597899

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide?
The IUPAC name of N-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide (CID 154694980) is N-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide is CC1C(/C=C/c2csc(NC(=O)c3cccn3CCCc3ccncc3)n2)=CC=CC1[n+]1ccc(Cn2cccc2C(=O)Nc2nc(CCc3ccccc3)cs2)cc1.
What is the InChIKey of N-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide?
The InChIKey is GAYFKVJDWKAZHH-HTXNQAPBSA-O. The full InChI is InChI=1S/C47H44N8O2S2/c1-34-38(17-19-40-33-59-47(50-40)51-44(56)42-14-7-27-53(42)26-6-11-36-20-24-48-25-21-36)12-5-13-41(34)54-29-22-37(23-30-54)31-55-28-8-15-43(55)45(57)52-46-49-39(32-58-46)18-16-35-9-3-2-4-10-35/h2-5,7-10,12-15,17,19-25,27-30,32-34,41H,6,11,16,18,26,31H2,1H3,(H-,49,50,51,52,56,57)/p+1/b19-17+.
What are the key properties of N-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide?
N-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide has a molecular weight of 818.07 g/mol, XLogP of 9.24, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154694980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).