2-[1-[(3-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

C21H19N3OS2 — CID 4111785

IUPAC2-[1-[(3-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1cccc(Cn2cc(SCC(=O)Nc3nccs3)c3ccccc32)c1
InChIInChI=1S/C21H19N3OS2/c1-15-5-4-6-16(11-15)12-24-13-19(17-7-2-3-8-18(17)24)27-14-20(25)23-21-22-9-10-26-21/h2-11,13H,12,14H2,1H3,(H,22,23,25)
InChIKeyQSUIGZUQZLWMMU-UHFFFAOYSA-N
MW393.54 g/mol
LogP5.19
Rot. Bonds6

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

2-[1-[(3-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 4111785) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-[1-[(3-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-[(3-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID4111785
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name2-[1-[(3-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1cccc(Cn2cc(SCC(=O)Nc3nccs3)c3ccccc32)c1
InChIInChI=1S/C21H19N3OS2/c1-15-5-4-6-16(11-15)12-24-13-19(17-7-2-3-8-18(17)24)27-14-20(25)23-21-22-9-10-26-21/h2-11,13H,12,14H2,1H3,(H,22,23,25)
InChIKeyQSUIGZUQZLWMMU-UHFFFAOYSA-N
XLogP5.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44481151
1-[2-(1H-Indol-3-yl)-ethyl]-3-thiazol-2-yl-thiourea
CID 9857574
2-[(2-{3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}ethyl)amino]acetamide
CID 23657350
N-({3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}methyl)acetamide
CID 25093444
2-[({3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}methyl)amino]acetamide
CID 25093447
N-(2-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}ethyl)acetamide
CID 25093449
N-methyl-2-[(2-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}ethyl)amino]acetamide
CID 25093452
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 894110
N-(1,3-Benzothiazol-2-YL)-2-({1-[(4-methylphenyl)methyl]-1H-imidazol-2-YL}sulfanyl)acetamide
CID 7151039
2-(2-Isopropyl-quinazolin-4-ylsulfanyl)-N-thiazol-2-yl-acetamide
CID 1442829
2-[(2-methyl-1H-indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2153530
4-(7-ethyl-1H-indol-3-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine
CID 4826888

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[1-[(3-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (CID 4111785) is 2-[1-[(3-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[1-[(3-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[1-[(3-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is Cc1cccc(Cn2cc(SCC(=O)Nc3nccs3)c3ccccc32)c1.
What is the InChIKey of 2-[1-[(3-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is QSUIGZUQZLWMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-15-5-4-6-16(11-15)12-24-13-19(17-7-2-3-8-18(17)24)27-14-20(25)23-21-22-9-10-26-21/h2-11,13H,12,14H2,1H3,(H,22,23,25).
What are the key properties of 2-[1-[(3-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
2-[1-[(3-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 393.54 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 4111785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).