N-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide

C30H29FN4OS — CID 42780379

IUPACN-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2csc(CN(CCc3c[nH]c4ccccc34)Cc3ccc(F)cc3)n2)cc1C
InChIInChI=1S/C30H29FN4OS/c1-20-7-12-25(15-21(20)2)33-30(36)28-19-37-29(34-28)18-35(17-22-8-10-24(31)11-9-22)14-13-23-16-32-27-6-4-3-5-26(23)27/h3-12,15-16,19,32H,13-14,17-18H2,1-2H3,(H,33,36)
InChIKeySYGLBYIGIAEDDD-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.88
Rot. Bonds9

About N-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide

N-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 42780379) has the molecular formula C30H29FN4OS and a molecular weight of 512.65 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID42780379
Molecular FormulaC30H29FN4OS
Molecular Weight512.65 g/mol
Exact Mass512.20
IUPAC NameN-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2csc(CN(CCc3c[nH]c4ccccc34)Cc3ccc(F)cc3)n2)cc1C
InChIInChI=1S/C30H29FN4OS/c1-20-7-12-25(15-21(20)2)33-30(36)28-19-37-29(34-28)18-35(17-22-8-10-24(31)11-9-22)14-13-23-16-32-27-6-4-3-5-26(23)27/h3-12,15-16,19,32H,13-14,17-18H2,1-2H3,(H,33,36)
InChIKeySYGLBYIGIAEDDD-UHFFFAOYSA-N
XLogP6.88
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-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

Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methyl-1,3-thiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 168268899
2-(1H-indol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095485
Bacillamide B
CID 24178902
Bacillamide C
CID 24178996
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90056075
1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methylthiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506353
piperazine, 1-[2-(4-fluoro-1H-indol-3-yl)-1,2-dioxoethyl]-4-(4-thiazolylcarbonyl)-
CID 506354
N-(2-(1H-indol-3-yl)ethyl)-2-(phenylamino)thiazole-4-carboxamide
CID 44069541
2-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 44534589
(S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl)(2-(2-fluorophenyl)thiazol-4-yl)methanone
CID 46880771
2-[4-[[2-[[3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]thiazole-4-carboxamide
CID 54587653
2-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71602948

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 42780379) is N-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide is Cc1ccc(NC(=O)c2csc(CN(CCc3c[nH]c4ccccc34)Cc3ccc(F)cc3)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SYGLBYIGIAEDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4OS/c1-20-7-12-25(15-21(20)2)33-30(36)28-19-37-29(34-28)18-35(17-22-8-10-24(31)11-9-22)14-13-23-16-32-27-6-4-3-5-26(23)27/h3-12,15-16,19,32H,13-14,17-18H2,1-2H3,(H,33,36).
What are the key properties of N-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide?
N-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 512.65 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42780379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).