(2R)-4-(azocan-1-yl)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid

C21H25N3O4S — CID 122194924

IUPAC(2R)-4-(azocan-1-yl)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
SMILESO=C(N[C@H](CC(=O)N1CCCCCCC1)C(=O)O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C21H25N3O4S/c25-18(24-11-7-2-1-3-8-12-24)13-16(21(27)28)22-19(26)17-14-29-20(23-17)15-9-5-4-6-10-15/h4-6,9-10,14,16H,1-3,7-8,11-13H2,(H,22,26)(H,27,28)/t16-/m1/s1
InChIKeyMSCYRXZPLIBMQR-MRXNPFEDSA-N
MW415.52 g/mol
LogP3.18
Rot. Bonds6

About (2R)-4-(azocan-1-yl)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid

(2R)-4-(azocan-1-yl)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid (PubChem CID 122194924) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is (2R)-4-(azocan-1-yl)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(azocan-1-yl)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
PubChem CID122194924
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name(2R)-4-(azocan-1-yl)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
SMILESO=C(N[C@H](CC(=O)N1CCCCCCC1)C(=O)O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C21H25N3O4S/c25-18(24-11-7-2-1-3-8-12-24)13-16(21(27)28)22-19(26)17-14-29-20(23-17)15-9-5-4-6-10-15/h4-6,9-10,14,16H,1-3,7-8,11-13H2,(H,22,26)(H,27,28)/t16-/m1/s1
InChIKeyMSCYRXZPLIBMQR-MRXNPFEDSA-N
XLogP3.18
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 25194758
(2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 122194918
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(2-phenyl-1,3-thiazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075800
6-((2-(2-Phenylthiazol-4-yl)ethyl)carbamoyl)cyclohex-3-enecarboxylic acid
CID 6623460
(2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 25194757
(2R)-5-morpholin-4-yl-5-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 122194915
N-cyclohexyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 25613716
N-{[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl}glycine
CID 42569957
(6R,7R)-3-chloro-8-oxo-7-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 44302881
(3S,6S)-3,6-diisobutyl-4-(2-phenylthiazole-4-carbonyl)piperazin-2-one
CID 68158996
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 177335647
N-methyl-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
CID 53504343

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(azocan-1-yl)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-4-(azocan-1-yl)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid (CID 122194924) is (2R)-4-(azocan-1-yl)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-(azocan-1-yl)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-(azocan-1-yl)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid is O=C(N[C@H](CC(=O)N1CCCCCCC1)C(=O)O)c1csc(-c2ccccc2)n1.
What is the InChIKey of (2R)-4-(azocan-1-yl)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The InChIKey is MSCYRXZPLIBMQR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N3O4S/c25-18(24-11-7-2-1-3-8-12-24)13-16(21(27)28)22-19(26)17-14-29-20(23-17)15-9-5-4-6-10-15/h4-6,9-10,14,16H,1-3,7-8,11-13H2,(H,22,26)(H,27,28)/t16-/m1/s1.
What are the key properties of (2R)-4-(azocan-1-yl)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
(2R)-4-(azocan-1-yl)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid has a molecular weight of 415.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(azocan-1-yl)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122194924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).