2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide

C21H26FN5OS — CID 90646694

IUPAC2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)sc1C(N)=O
InChIInChI=1S/C21H26FN5OS/c1-14-19(20(23)28)29-21(25-14)27-10-8-26(9-11-27)7-3-2-4-15-13-24-18-6-5-16(22)12-17(15)18/h5-6,12-13,24H,2-4,7-11H2,1H3,(H2,23,28)
InChIKeyDCEJNSABQFNTGW-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.32
Rot. Bonds7

About 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide

2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 90646694) has the molecular formula C21H26FN5OS and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID90646694
Molecular FormulaC21H26FN5OS
Molecular Weight415.54 g/mol
Exact Mass415.18
IUPAC Name2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)sc1C(N)=O
InChIInChI=1S/C21H26FN5OS/c1-14-19(20(23)28)29-21(25-14)27-10-8-26(9-11-27)7-3-2-4-15-13-24-18-6-5-16(22)12-17(15)18/h5-6,12-13,24H,2-4,7-11H2,1H3,(H2,23,28)
InChIKeyDCEJNSABQFNTGW-UHFFFAOYSA-N
XLogP3.32
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

Minzasolmin
CID 118279413
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
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-thiazol-2-yl-1H-indole-7-carboxamide
CID 507919
N-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507921
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-5-yl)methanone
CID 60148495
[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
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(4-phenylthiazol-2-yl)-1H-indole-7-carboxamide
CID 71597713
5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 71454886
(S)-2-(3-((1H-indol-3-yl)methyl)morpholino)-7,7-dimethyl-5,6,7,8-tetrahydrothiazolo[5,4-c]azepin-4-one
CID 11999032

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 90646694) is 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)sc1C(N)=O.
What is the InChIKey of 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is DCEJNSABQFNTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5OS/c1-14-19(20(23)28)29-21(25-14)27-10-8-26(9-11-27)7-3-2-4-15-13-24-18-6-5-16(22)12-17(15)18/h5-6,12-13,24H,2-4,7-11H2,1H3,(H2,23,28).
What are the key properties of 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90646694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).