N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide

C34H41F3N8O4S — CID 155513428

IUPACN-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(C(F)(F)F)cc4)cn3C)cn2C)nc1C(=O)NCCCN(C)C
InChIInChI=1S/C34H41F3N8O4S/c1-20(2)8-13-27-28(32(49)38-14-7-15-43(3)4)41-33(50-27)42-31(48)26-17-24(19-45(26)6)40-30(47)25-16-23(18-44(25)5)39-29(46)21-9-11-22(12-10-21)34(35,36)37/h9-12,16-20H,7-8,13-15H2,1-6H3,(H,38,49)(H,39,46)(H,40,47)(H,41,42,48)
InChIKeyDMCQWSKYSUIDPO-UHFFFAOYSA-N
MW714.82 g/mol
LogP5.87
Rot. Bonds14

About N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide

N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 155513428) has the molecular formula C34H41F3N8O4S and a molecular weight of 714.82 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
PubChem CID155513428
Molecular FormulaC34H41F3N8O4S
Molecular Weight714.82 g/mol
Exact Mass714.29
IUPAC NameN-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(C(F)(F)F)cc4)cn3C)cn2C)nc1C(=O)NCCCN(C)C
InChIInChI=1S/C34H41F3N8O4S/c1-20(2)8-13-27-28(32(49)38-14-7-15-43(3)4)41-33(50-27)42-31(48)26-17-24(19-45(26)6)40-30(47)25-16-23(18-44(25)5)39-29(46)21-9-11-22(12-10-21)34(35,36)37/h9-12,16-20H,7-8,13-15H2,1-6H3,(H,38,49)(H,39,46)(H,40,47)(H,41,42,48)
InChIKeyDMCQWSKYSUIDPO-UHFFFAOYSA-N
XLogP5.87
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-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 N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide (CID 155513428) is N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide is CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(C(F)(F)F)cc4)cn3C)cn2C)nc1C(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide?
The InChIKey is DMCQWSKYSUIDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N8O4S/c1-20(2)8-13-27-28(32(49)38-14-7-15-43(3)4)41-33(50-27)42-31(48)26-17-24(19-45(26)6)40-30(47)25-16-23(18-44(25)5)39-29(46)21-9-11-22(12-10-21)34(35,36)37/h9-12,16-20H,7-8,13-15H2,1-6H3,(H,38,49)(H,39,46)(H,40,47)(H,41,42,48).
What are the key properties of N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide?
N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 714.82 g/mol, XLogP of 5.87, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155513428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).