(2S)-2-amino-N-[5-benzyl-4-(3-benzylphenyl)-1,3-thiazol-2-yl]propanamide

C26H25N3OS — CID 23646353

IUPAC(2S)-2-amino-N-[5-benzyl-4-(3-benzylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESC[C@H](N)C(=O)Nc1nc(-c2cccc(Cc3ccccc3)c2)c(Cc2ccccc2)s1
InChIInChI=1S/C26H25N3OS/c1-18(27)25(30)29-26-28-24(23(31-26)17-20-11-6-3-7-12-20)22-14-8-13-21(16-22)15-19-9-4-2-5-10-19/h2-14,16,18H,15,17,27H2,1H3,(H,28,29,30)/t18-/m0/s1
InChIKeyKXYXQGCPKXXFTP-SFHVURJKSA-N
MW427.57 g/mol
LogP5.28
Rot. Bonds7

About (2S)-2-amino-N-[5-benzyl-4-(3-benzylphenyl)-1,3-thiazol-2-yl]propanamide

(2S)-2-amino-N-[5-benzyl-4-(3-benzylphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23646353) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-benzyl-4-(3-benzylphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-benzyl-4-(3-benzylphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID23646353
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC Name(2S)-2-amino-N-[5-benzyl-4-(3-benzylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESC[C@H](N)C(=O)Nc1nc(-c2cccc(Cc3ccccc3)c2)c(Cc2ccccc2)s1
InChIInChI=1S/C26H25N3OS/c1-18(27)25(30)29-26-28-24(23(31-26)17-20-11-6-3-7-12-20)22-14-8-13-21(16-22)15-19-9-4-2-5-10-19/h2-14,16,18H,15,17,27H2,1H3,(H,28,29,30)/t18-/m0/s1
InChIKeyKXYXQGCPKXXFTP-SFHVURJKSA-N
XLogP5.28
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-benzyl-4-(3-benzylphenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[5-benzyl-4-(3-benzylphenyl)-1,3-thiazol-2-yl]propanamide (CID 23646353) is (2S)-2-amino-N-[5-benzyl-4-(3-benzylphenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[5-benzyl-4-(3-benzylphenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[5-benzyl-4-(3-benzylphenyl)-1,3-thiazol-2-yl]propanamide is C[C@H](N)C(=O)Nc1nc(-c2cccc(Cc3ccccc3)c2)c(Cc2ccccc2)s1.
What is the InChIKey of (2S)-2-amino-N-[5-benzyl-4-(3-benzylphenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is KXYXQGCPKXXFTP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25N3OS/c1-18(27)25(30)29-26-28-24(23(31-26)17-20-11-6-3-7-12-20)22-14-8-13-21(16-22)15-19-9-4-2-5-10-19/h2-14,16,18H,15,17,27H2,1H3,(H,28,29,30)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[5-benzyl-4-(3-benzylphenyl)-1,3-thiazol-2-yl]propanamide?
(2S)-2-amino-N-[5-benzyl-4-(3-benzylphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 427.57 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-benzyl-4-(3-benzylphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23646353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).