3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide

C26H22FN5O4S — CID 71597197

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide
SMILESCc1csc(NC(=O)c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C26H22FN5O4S/c1-15-14-37-26(29-15)30-23(34)17-7-8-19(27)20-18(13-28-21(17)20)22(33)25(36)32-11-9-31(10-12-32)24(35)16-5-3-2-4-6-16/h2-8,13-14,28H,9-12H2,1H3,(H,29,30,34)
InChIKeyJPCDHXTYGJCLGP-UHFFFAOYSA-N
MW519.56 g/mol
LogP3.49
Rot. Bonds5

About 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide (PubChem CID 71597197) has the molecular formula C26H22FN5O4S and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide
PubChem CID71597197
Molecular FormulaC26H22FN5O4S
Molecular Weight519.56 g/mol
Exact Mass519.14
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide
SMILESCc1csc(NC(=O)c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C26H22FN5O4S/c1-15-14-37-26(29-15)30-23(34)17-7-8-19(27)20-18(13-28-21(17)20)22(33)25(36)32-11-9-31(10-12-32)24(35)16-5-3-2-4-6-16/h2-8,13-14,28H,9-12H2,1H3,(H,29,30,34)
InChIKeyJPCDHXTYGJCLGP-UHFFFAOYSA-N
XLogP3.49
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Minzasolmin
CID 118279413
indole-based 6-membered lactam, (R)-4b
CID 15604766
4-methyl-1-oxo-N-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951676
Methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 15952436
2-[(4-Methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44143527
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-methyl-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44143529
N,N-dimethyl-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44143530
N-[2-(dimethylamino)ethyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44143531
N-[3-(dimethylamino)propyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44143533
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
Indole-based 6-membered lactam, 3b
CID 44143545

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide (CID 71597197) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide is Cc1csc(NC(=O)c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide?
The InChIKey is JPCDHXTYGJCLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O4S/c1-15-14-37-26(29-15)30-23(34)17-7-8-19(27)20-18(13-28-21(17)20)22(33)25(36)32-11-9-31(10-12-32)24(35)16-5-3-2-4-6-16/h2-8,13-14,28H,9-12H2,1H3,(H,29,30,34).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide has a molecular weight of 519.56 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 71597197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).