(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide

C36H31N5O2S — CID 51038972

IUPAC(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide
SMILESCc1cc(C)cc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1
InChIInChI=1S/C36H31N5O2S/c1-22-15-23(2)17-24(16-22)18-34(42)39-30(19-26-20-37-29-8-4-3-7-28(26)29)35(43)38-27-13-11-25(12-14-27)31-21-41-32-9-5-6-10-33(32)44-36(41)40-31/h3-17,20-21,30,37H,18-19H2,1-2H3,(H,38,43)(H,39,42)/t30-/m0/s1
InChIKeyJITDLGDIGHEYIL-PMERELPUSA-N
MW597.74 g/mol
LogP7.22
Rot. Bonds8

About (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide

(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide (PubChem CID 51038972) has the molecular formula C36H31N5O2S and a molecular weight of 597.74 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide
PubChem CID51038972
Molecular FormulaC36H31N5O2S
Molecular Weight597.74 g/mol
Exact Mass597.22
IUPAC Name(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide
SMILESCc1cc(C)cc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1
InChIInChI=1S/C36H31N5O2S/c1-22-15-23(2)17-24(16-22)18-34(42)39-30(19-26-20-37-29-8-4-3-7-28(26)29)35(43)38-27-13-11-25(12-14-27)31-21-41-32-9-5-6-10-33(32)44-36(41)40-31/h3-17,20-21,30,37H,18-19H2,1-2H3,(H,38,43)(H,39,42)/t30-/m0/s1
InChIKeyJITDLGDIGHEYIL-PMERELPUSA-N
XLogP7.22
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide with MolForge

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Related Compounds

2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide
CID 51038971
2-acetamido-N-(3,5-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
CID 51163813
2-acetamido-3-(1H-indol-3-yl)-N-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide
CID 55885074
N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 110286559
(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)-N-naphthalen-2-ylpropanamide
CID 7022352
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
CID 177375477
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-pyridin-4-ylpropanamide
CID 72703895
ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40830371
(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide
CID 167000363
2-acetamido-N-(4-ethoxyphenyl)-3-(1H-indol-3-yl)propanamide
CID 51161582

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide (CID 51038972) is (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide is Cc1cc(C)cc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1.
What is the InChIKey of (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide?
The InChIKey is JITDLGDIGHEYIL-PMERELPUSA-N. The full InChI is InChI=1S/C36H31N5O2S/c1-22-15-23(2)17-24(16-22)18-34(42)39-30(19-26-20-37-29-8-4-3-7-28(26)29)35(43)38-27-13-11-25(12-14-27)31-21-41-32-9-5-6-10-33(32)44-36(41)40-31/h3-17,20-21,30,37H,18-19H2,1-2H3,(H,38,43)(H,39,42)/t30-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide?
(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide has a molecular weight of 597.74 g/mol, XLogP of 7.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 51038972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).