N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

C36H44N6O4S — CID 23730256

IUPACN-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)cc2)c1
InChIInChI=1S/C36H44N6O4S/c1-24(2)11-18-31-32(35(45)37-19-8-20-41(3)4)39-36(47-31)40-34(44)30-22-28(23-42(30)5)38-33(43)27-16-14-25(15-17-27)12-13-26-9-7-10-29(21-26)46-6/h7,9-10,12-17,21-24H,8,11,18-20H2,1-6H3,(H,37,45)(H,38,43)(H,39,40,44)/b13-12+
InChIKeyJGJDRWTVFTVVEQ-OUKQBFOZSA-N
MW656.85 g/mol
LogP6.44
Rot. Bonds15

About N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 23730256) has the molecular formula C36H44N6O4S and a molecular weight of 656.85 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
PubChem CID23730256
Molecular FormulaC36H44N6O4S
Molecular Weight656.85 g/mol
Exact Mass656.31
IUPAC NameN-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)cc2)c1
InChIInChI=1S/C36H44N6O4S/c1-24(2)11-18-31-32(35(45)37-19-8-20-41(3)4)39-36(47-31)40-34(44)30-22-28(23-42(30)5)38-33(43)27-16-14-25(15-17-27)12-13-26-9-7-10-29(21-26)46-6/h7,9-10,12-17,21-24H,8,11,18-20H2,1-6H3,(H,37,45)(H,38,43)(H,39,40,44)/b13-12+
InChIKeyJGJDRWTVFTVVEQ-OUKQBFOZSA-N
XLogP6.44
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 23730256) is N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is COc1cccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)cc2)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JGJDRWTVFTVVEQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C36H44N6O4S/c1-24(2)11-18-31-32(35(45)37-19-8-20-41(3)4)39-36(47-31)40-34(44)30-22-28(23-42(30)5)38-33(43)27-16-14-25(15-17-27)12-13-26-9-7-10-29(21-26)46-6/h7,9-10,12-17,21-24H,8,11,18-20H2,1-6H3,(H,37,45)(H,38,43)(H,39,40,44)/b13-12+.
What are the key properties of N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 656.85 g/mol, XLogP of 6.44, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23730256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).