[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C32H31F2N5OS — CID 1030923

IUPAC[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1csc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C32H31F2N5OS/c33-25-11-9-23(10-12-25)20-37(14-13-24-19-35-28-7-3-1-5-26(24)28)21-31-36-29(22-41-31)32(40)39-17-15-38(16-18-39)30-8-4-2-6-27(30)34/h1-12,19,22,35H,13-18,20-21H2
InChIKeyBHKULHCRDUWELU-UHFFFAOYSA-N
MW571.70 g/mol
LogP6.11
Rot. Bonds9

About [2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 1030923) has the molecular formula C32H31F2N5OS and a molecular weight of 571.70 g/mol. Its IUPAC name is [2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID1030923
Molecular FormulaC32H31F2N5OS
Molecular Weight571.70 g/mol
Exact Mass571.22
IUPAC Name[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1csc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C32H31F2N5OS/c33-25-11-9-23(10-12-25)20-37(14-13-24-19-35-28-7-3-1-5-26(24)28)21-31-36-29(22-41-31)32(40)39-17-15-38(16-18-39)30-8-4-2-6-27(30)34/h1-12,19,22,35H,13-18,20-21H2
InChIKeyBHKULHCRDUWELU-UHFFFAOYSA-N
XLogP6.11
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone 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

2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 4057251
[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42780365
(2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 42780358
[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42665362
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 5056659
N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 93114872
3,4-dihydro-1H-isoquinolin-2-yl-[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 1032515
2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 42780420
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 3410216
[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-[[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 4608212
(4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 1032422
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4219827

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 1030923) is [2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(c1csc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is BHKULHCRDUWELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5OS/c33-25-11-9-23(10-12-25)20-37(14-13-24-19-35-28-7-3-1-5-26(24)28)21-31-36-29(22-41-31)32(40)39-17-15-38(16-18-39)30-8-4-2-6-27(30)34/h1-12,19,22,35H,13-18,20-21H2.
What are the key properties of [2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 571.70 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1030923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).