4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide

C21H19N3O2S2 — CID 55467708

IUPAC4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)c(C)s1
InChIInChI=1S/C21H19N3O2S2/c1-12-9-15(13(2)28-12)19(25)7-8-20(26)24-21-23-18(11-27-21)16-10-22-17-6-4-3-5-14(16)17/h3-6,9-11,22H,7-8H2,1-2H3,(H,23,24,26)
InChIKeyMUHRVPCWVOAZKU-UHFFFAOYSA-N
MW409.54 g/mol
LogP5.57
Rot. Bonds6

About 4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide

4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide (PubChem CID 55467708) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide
PubChem CID55467708
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)c(C)s1
InChIInChI=1S/C21H19N3O2S2/c1-12-9-15(13(2)28-12)19(25)7-8-20(26)24-21-23-18(11-27-21)16-10-22-17-6-4-3-5-14(16)17/h3-6,9-11,22H,7-8H2,1-2H3,(H,23,24,26)
InChIKeyMUHRVPCWVOAZKU-UHFFFAOYSA-N
XLogP5.57
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide
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CID 55376540
2-(4-fluorophenyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide
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N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-(tetrazol-1-yl)butanamide
CID 125431169
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CID 31510372
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2,6-dimethylquinoline-3-carboxamide
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CID 7918438
2-(4-cyanophenoxy)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 8839559
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 8839544
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methoxy-4-methylbenzamide
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N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 2566619

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide (CID 55467708) is 4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide is Cc1cc(C(=O)CCC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide?
The InChIKey is MUHRVPCWVOAZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-12-9-15(13(2)28-12)19(25)7-8-20(26)24-21-23-18(11-27-21)16-10-22-17-6-4-3-5-14(16)17/h3-6,9-11,22H,7-8H2,1-2H3,(H,23,24,26).
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide?
4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide has a molecular weight of 409.54 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 55467708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).