2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(1,3-thiazol-2-yl)acetamide

C21H19N3O3S2 — CID 16829557

IUPAC2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3nccs3)c3ccccc23)cc1
InChIInChI=1S/C21H19N3O3S2/c1-15-6-8-16(9-7-15)14-29(26,27)19-12-24(18-5-3-2-4-17(18)19)13-20(25)23-21-22-10-11-28-21/h2-12H,13-14H2,1H3,(H,22,23,25)
InChIKeyBALVINVFWHJGCG-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.02
Rot. Bonds6

About 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 16829557) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID16829557
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3nccs3)c3ccccc23)cc1
InChIInChI=1S/C21H19N3O3S2/c1-15-6-8-16(9-7-15)14-29(26,27)19-12-24(18-5-3-2-4-17(18)19)13-20(25)23-21-22-10-11-28-21/h2-12H,13-14H2,1H3,(H,22,23,25)
InChIKeyBALVINVFWHJGCG-UHFFFAOYSA-N
XLogP4.02
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 2430892
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CID 3236931
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CID 3529029
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CID 3659304
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CID 4111785
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CID 4571087
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 16829557) is 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(1,3-thiazol-2-yl)acetamide is Cc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3nccs3)c3ccccc23)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is BALVINVFWHJGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-15-6-8-16(9-7-15)14-29(26,27)19-12-24(18-5-3-2-4-17(18)19)13-20(25)23-21-22-10-11-28-21/h2-12H,13-14H2,1H3,(H,22,23,25).
What are the key properties of 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 425.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 16829557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).