N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide

C32H40N8O5S — CID 3009887

IUPACN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(C(=O)Nc2nc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)c(C(C)C)s2)c1
InChIInChI=1S/C32H40N8O5S/c1-19(2)27-26(36-32(46-27)37-28(41)20-10-8-11-23(14-20)45-7)31(44)35-22-16-25(40(6)18-22)30(43)34-21-15-24(39(5)17-21)29(42)33-12-9-13-38(3)4/h8,10-11,14-19H,9,12-13H2,1-7H3,(H,33,42)(H,34,43)(H,35,44)(H,36,37,41)
InChIKeyZFKZYIAFDKQFTR-UHFFFAOYSA-N
MW648.79 g/mol
LogP4.39
Rot. Bonds13

About N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 3009887) has the molecular formula C32H40N8O5S and a molecular weight of 648.79 g/mol. Its IUPAC name is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID3009887
Molecular FormulaC32H40N8O5S
Molecular Weight648.79 g/mol
Exact Mass648.28
IUPAC NameN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(C(=O)Nc2nc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)c(C(C)C)s2)c1
InChIInChI=1S/C32H40N8O5S/c1-19(2)27-26(36-32(46-27)37-28(41)20-10-8-11-23(14-20)45-7)31(44)35-22-16-25(40(6)18-22)30(43)34-21-15-24(39(5)17-21)29(42)33-12-9-13-38(3)4/h8,10-11,14-19H,9,12-13H2,1-7H3,(H,33,42)(H,34,43)(H,35,44)(H,36,37,41)
InChIKeyZFKZYIAFDKQFTR-UHFFFAOYSA-N
XLogP4.39
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.79
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide (CID 3009887) is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide is COc1cccc(C(=O)Nc2nc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)c(C(C)C)s2)c1.
What is the InChIKey of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is ZFKZYIAFDKQFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O5S/c1-19(2)27-26(36-32(46-27)37-28(41)20-10-8-11-23(14-20)45-7)31(44)35-22-16-25(40(6)18-22)30(43)34-21-15-24(39(5)17-21)29(42)33-12-9-13-38(3)4/h8,10-11,14-19H,9,12-13H2,1-7H3,(H,33,42)(H,34,43)(H,35,44)(H,36,37,41).
What are the key properties of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 648.79 g/mol, XLogP of 4.39, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3009887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).