(2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide

C27H24N4O2S — CID 162671805

IUPAC(2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
SMILESCc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C27H24N4O2S/c1-17-21(20-9-5-6-10-22(20)29-17)15-26(32)31-24(13-18-7-3-2-4-8-18)27(33)30-19-11-12-23-25(14-19)34-16-28-23/h2-12,14,16,24,29H,13,15H2,1H3,(H,30,33)(H,31,32)/t24-/m0/s1
InChIKeyMAUHFGXKVLEXQV-DEOSSOPVSA-N
MW468.58 g/mol
LogP4.99
Rot. Bonds7

About (2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide

(2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 162671805) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
PubChem CID162671805
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC Name(2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
SMILESCc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C27H24N4O2S/c1-17-21(20-9-5-6-10-22(20)29-17)15-26(32)31-24(13-18-7-3-2-4-8-18)27(33)30-19-11-12-23-25(14-19)34-16-28-23/h2-12,14,16,24,29H,13,15H2,1H3,(H,30,33)(H,31,32)/t24-/m0/s1
InChIKeyMAUHFGXKVLEXQV-DEOSSOPVSA-N
XLogP4.99
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenyl-N-pyridin-3-ylpropanamide
CID 162661530
2-(2-methyl-1H-indol-3-yl)-N-(5-phenyl-1,3-thiazol-2-yl)acetamide
CID 86979349
2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
CID 43630780
(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid
CID 20779528
(2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide
CID 11718825
N-(3-chlorophenyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 31856117
3-amino-N-(1,3-benzothiazol-6-yl)-2-phenylpropanamide
CID 103809401
N-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide
CID 112525772
2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67010252
N-(4-hydroxybutan-2-yl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 81042798
2-(2-methyl-1H-indol-3-yl)-N-(2-phenylethyl)acetamide
CID 31852687
phenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate
CID 44608889

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide (CID 162671805) is (2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide is Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is MAUHFGXKVLEXQV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-17-21(20-9-5-6-10-22(20)29-17)15-26(32)31-24(13-18-7-3-2-4-8-18)27(33)30-19-11-12-23-25(14-19)34-16-28-23/h2-12,14,16,24,29H,13,15H2,1H3,(H,30,33)(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide?
(2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 468.58 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 162671805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).