4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[3-(trifluoromethyl)cyclobutyl]butan-1-one

C25H29F3N4OS — CID 160938462

IUPAC4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[3-(trifluoromethyl)cyclobutyl]butan-1-one
SMILESCN1CCN(c2ncc(C(=O)CC(Cc3c[nH]c4ccccc34)C3CC(C(F)(F)F)C3)s2)CC1
InChIInChI=1S/C25H29F3N4OS/c1-31-6-8-32(9-7-31)24-30-15-23(34-24)22(33)13-16(17-11-19(12-17)25(26,27)28)10-18-14-29-21-5-3-2-4-20(18)21/h2-5,14-17,19,29H,6-13H2,1H3
InChIKeySUEKSYBTBRXDNB-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.40
Rot. Bonds7

About 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[3-(trifluoromethyl)cyclobutyl]butan-1-one

4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[3-(trifluoromethyl)cyclobutyl]butan-1-one (PubChem CID 160938462) has the molecular formula C25H29F3N4OS and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[3-(trifluoromethyl)cyclobutyl]butan-1-one.

Molecular Properties

Compound Name4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[3-(trifluoromethyl)cyclobutyl]butan-1-one
PubChem CID160938462
Molecular FormulaC25H29F3N4OS
Molecular Weight490.60 g/mol
Exact Mass490.20
IUPAC Name4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[3-(trifluoromethyl)cyclobutyl]butan-1-one
SMILESCN1CCN(c2ncc(C(=O)CC(Cc3c[nH]c4ccccc34)C3CC(C(F)(F)F)C3)s2)CC1
InChIInChI=1S/C25H29F3N4OS/c1-31-6-8-32(9-7-31)24-30-15-23(34-24)22(33)13-16(17-11-19(12-17)25(26,27)28)10-18-14-29-21-5-3-2-4-20(18)21/h2-5,14-17,19,29H,6-13H2,1H3
InChIKeySUEKSYBTBRXDNB-UHFFFAOYSA-N
XLogP5.40
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Minzasolmin
CID 118279413
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-thiazol-2-yl-1H-indole-7-carboxamide
CID 507919
2-[(4-Methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143528
N-[3-(dimethylamino)propyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143541
N-[2-(dimethylamino)ethyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143540
[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 60148496
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(4-methylthiazol-2-yl)-1H-indole-7-carboxamide
CID 71597197
N-(5-Cyclobutyl-thiazol-2-yl)-2-(1H-indol-3-yl)-acetamide
CID 9815202
1-(2-methyl-1H-indol-3-yl)-2-(2-thiazolylamino)ethanone
CID 912279
5-fluoro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1H-indole-2-carboxamide
CID 25481402
[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 60165804
[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 60166354

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[3-(trifluoromethyl)cyclobutyl]butan-1-one?
The IUPAC name of 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[3-(trifluoromethyl)cyclobutyl]butan-1-one (CID 160938462) is 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[3-(trifluoromethyl)cyclobutyl]butan-1-one.
What is the SMILES notation for 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[3-(trifluoromethyl)cyclobutyl]butan-1-one?
The canonical SMILES for 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[3-(trifluoromethyl)cyclobutyl]butan-1-one is CN1CCN(c2ncc(C(=O)CC(Cc3c[nH]c4ccccc34)C3CC(C(F)(F)F)C3)s2)CC1.
What is the InChIKey of 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[3-(trifluoromethyl)cyclobutyl]butan-1-one?
The InChIKey is SUEKSYBTBRXDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4OS/c1-31-6-8-32(9-7-31)24-30-15-23(34-24)22(33)13-16(17-11-19(12-17)25(26,27)28)10-18-14-29-21-5-3-2-4-20(18)21/h2-5,14-17,19,29H,6-13H2,1H3.
What are the key properties of 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[3-(trifluoromethyl)cyclobutyl]butan-1-one?
4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[3-(trifluoromethyl)cyclobutyl]butan-1-one has a molecular weight of 490.60 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[3-(trifluoromethyl)cyclobutyl]butan-1-one is sourced from PubChem (CID 160938462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).