4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C46H38N8O3S2 — CID 154695114

IUPAC4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCc1sc(NC(=O)c2cc(-c3cc(Cn4cccc4C(=O)Nc4nc(C5COc6ccccc6C5)cs4)ccn3)cn2Cc2ccncc2)nc1/C=C/c1ccccc1
InChIInChI=1S/C46H38N8O3S2/c1-30-37(14-13-31-8-3-2-4-9-31)49-46(59-30)52-44(56)41-24-35(27-54(41)25-32-15-18-47-19-16-32)38-22-33(17-20-48-38)26-53-21-7-11-40(53)43(55)51-45-50-39(29-58-45)36-23-34-10-5-6-12-42(34)57-28-36/h2-22,24,27,29,36H,23,25-26,28H2,1H3,(H,49,52,56)(H,50,51,55)/b14-13+
InChIKeyDUPDMDMCIBKBAF-BUHFOSPRSA-N
MW815.00 g/mol
LogP9.46
Rot. Bonds12

About 4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695114) has the molecular formula C46H38N8O3S2 and a molecular weight of 815.00 g/mol. Its IUPAC name is 4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID154695114
Molecular FormulaC46H38N8O3S2
Molecular Weight815.00 g/mol
Exact Mass814.25
IUPAC Name4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCc1sc(NC(=O)c2cc(-c3cc(Cn4cccc4C(=O)Nc4nc(C5COc6ccccc6C5)cs4)ccn3)cn2Cc2ccncc2)nc1/C=C/c1ccccc1
InChIInChI=1S/C46H38N8O3S2/c1-30-37(14-13-31-8-3-2-4-9-31)49-46(59-30)52-44(56)41-24-35(27-54(41)25-32-15-18-47-19-16-32)38-22-33(17-20-48-38)26-53-21-7-11-40(53)43(55)51-45-50-39(29-58-45)36-23-34-10-5-6-12-42(34)57-28-36/h2-22,24,27,29,36H,23,25-26,28H2,1H3,(H,49,52,56)(H,50,51,55)/b14-13+
InChIKeyDUPDMDMCIBKBAF-BUHFOSPRSA-N
XLogP9.46
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.00
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695114) is 4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is Cc1sc(NC(=O)c2cc(-c3cc(Cn4cccc4C(=O)Nc4nc(C5COc6ccccc6C5)cs4)ccn3)cn2Cc2ccncc2)nc1/C=C/c1ccccc1.
What is the InChIKey of 4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is DUPDMDMCIBKBAF-BUHFOSPRSA-N. The full InChI is InChI=1S/C46H38N8O3S2/c1-30-37(14-13-31-8-3-2-4-9-31)49-46(59-30)52-44(56)41-24-35(27-54(41)25-32-15-18-47-19-16-32)38-22-33(17-20-48-38)26-53-21-7-11-40(53)43(55)51-45-50-39(29-58-45)36-23-34-10-5-6-12-42(34)57-28-36/h2-22,24,27,29,36H,23,25-26,28H2,1H3,(H,49,52,56)(H,50,51,55)/b14-13+.
What are the key properties of 4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 815.00 g/mol, XLogP of 9.46, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[[4-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[5-methyl-4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).