N-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C22H21N3OS2 — CID 31065605

IUPACN-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cs1
InChIInChI=1S/C22H21N3OS2/c1-15-25-18(13-27-15)14-28-19-8-6-16(7-9-19)22(26)23-11-10-17-12-24-21-5-3-2-4-20(17)21/h2-9,12-13,24H,10-11,14H2,1H3,(H,23,26)
InChIKeyXFHOXRGQEPUNHK-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.20
Rot. Bonds7

About N-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 31065605) has the molecular formula C22H21N3OS2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID31065605
Molecular FormulaC22H21N3OS2
Molecular Weight407.56 g/mol
Exact Mass407.11
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cs1
InChIInChI=1S/C22H21N3OS2/c1-15-25-18(13-27-15)14-28-19-8-6-16(7-9-19)22(26)23-11-10-17-12-24-21-5-3-2-4-20(17)21/h2-9,12-13,24H,10-11,14H2,1H3,(H,23,26)
InChIKeyXFHOXRGQEPUNHK-UHFFFAOYSA-N
XLogP5.20
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide with MolForge

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Related Compounds

1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
N-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-2-carboxamide
CID 110696129
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-phenoxyethyl)benzamide
CID 134024182
2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241681
2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 50969240
N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylpyrimidine-5-carboxamide
CID 110853427
2-[(4-chlorobenzoyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 16915177
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 31115911
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)benzamide
CID 119392239
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 35410995
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 9110031

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 31065605) is N-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is Cc1nc(CSc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cs1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is XFHOXRGQEPUNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS2/c1-15-25-18(13-27-15)14-28-19-8-6-16(7-9-19)22(26)23-11-10-17-12-24-21-5-3-2-4-20(17)21/h2-9,12-13,24H,10-11,14H2,1H3,(H,23,26).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 407.56 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 31065605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).