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

C27H38N8O4S2 — CID 3009885

IUPAC2-acetamido-N-[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1nc(C(=O)Nc2cc(C(=O)Nc3nc(C(=O)NCCCN(C)C)c(C(C)C)s3)n(C)c2)c(C(C)C)s1
InChIInChI=1S/C27H38N8O4S2/c1-14(2)21-19(24(38)28-10-9-11-34(6)7)31-27(41-21)33-23(37)18-12-17(13-35(18)8)30-25(39)20-22(15(3)4)40-26(32-20)29-16(5)36/h12-15H,9-11H2,1-8H3,(H,28,38)(H,30,39)(H,29,32,36)(H,31,33,37)
InChIKeyCAPYEDLGVIOOMB-UHFFFAOYSA-N
MW602.79 g/mol
LogP4.33
Rot. Bonds12

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

2-acetamido-N-[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 3009885) has the molecular formula C27H38N8O4S2 and a molecular weight of 602.79 g/mol. Its IUPAC name is 2-acetamido-N-[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID3009885
Molecular FormulaC27H38N8O4S2
Molecular Weight602.79 g/mol
Exact Mass602.25
IUPAC Name2-acetamido-N-[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1nc(C(=O)Nc2cc(C(=O)Nc3nc(C(=O)NCCCN(C)C)c(C(C)C)s3)n(C)c2)c(C(C)C)s1
InChIInChI=1S/C27H38N8O4S2/c1-14(2)21-19(24(38)28-10-9-11-34(6)7)31-27(41-21)33-23(37)18-12-17(13-35(18)8)30-25(39)20-22(15(3)4)40-26(32-20)29-16(5)36/h12-15H,9-11H2,1-8H3,(H,28,38)(H,30,39)(H,29,32,36)(H,31,33,37)
InChIKeyCAPYEDLGVIOOMB-UHFFFAOYSA-N
XLogP4.33
TPSA150.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.79
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-acetamido-N-[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-propan-2-yl-1,3-thiazole-4-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 2-acetamido-N-[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-acetamido-N-[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-propan-2-yl-1,3-thiazole-4-carboxamide (CID 3009885) is 2-acetamido-N-[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-acetamido-N-[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-acetamido-N-[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-propan-2-yl-1,3-thiazole-4-carboxamide is CC(=O)Nc1nc(C(=O)Nc2cc(C(=O)Nc3nc(C(=O)NCCCN(C)C)c(C(C)C)s3)n(C)c2)c(C(C)C)s1.
What is the InChIKey of 2-acetamido-N-[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is CAPYEDLGVIOOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O4S2/c1-14(2)21-19(24(38)28-10-9-11-34(6)7)31-27(41-21)33-23(37)18-12-17(13-35(18)8)30-25(39)20-22(15(3)4)40-26(32-20)29-16(5)36/h12-15H,9-11H2,1-8H3,(H,28,38)(H,30,39)(H,29,32,36)(H,31,33,37).
What are the key properties of 2-acetamido-N-[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
2-acetamido-N-[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 602.79 g/mol, XLogP of 4.33, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3009885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).