(2S)-N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)butan-2-amine

C20H25N3S2 — CID 95783833

IUPAC(2S)-N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)butan-2-amine
SMILESCCc1ccc(-c2nc(CN[C@@](C)(CC)c3nc(C)cs3)cs2)cc1
InChIInChI=1S/C20H25N3S2/c1-5-15-7-9-16(10-8-15)18-23-17(13-24-18)11-21-20(4,6-2)19-22-14(3)12-25-19/h7-10,12-13,21H,5-6,11H2,1-4H3/t20-/m0/s1
InChIKeyMNMVSZFBQDCTJX-FQEVSTJZSA-N
MW371.58 g/mol
LogP5.55
Rot. Bonds7

About (2S)-N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)butan-2-amine

(2S)-N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)butan-2-amine (PubChem CID 95783833) has the molecular formula C20H25N3S2 and a molecular weight of 371.58 g/mol. Its IUPAC name is (2S)-N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)butan-2-amine
PubChem CID95783833
Molecular FormulaC20H25N3S2
Molecular Weight371.58 g/mol
Exact Mass371.15
IUPAC Name(2S)-N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)butan-2-amine
SMILESCCc1ccc(-c2nc(CN[C@@](C)(CC)c3nc(C)cs3)cs2)cc1
InChIInChI=1S/C20H25N3S2/c1-5-15-7-9-16(10-8-15)18-23-17(13-24-18)11-21-20(4,6-2)19-22-14(3)12-25-19/h7-10,12-13,21H,5-6,11H2,1-4H3/t20-/m0/s1
InChIKeyMNMVSZFBQDCTJX-FQEVSTJZSA-N
XLogP5.55
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.58
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2R)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propan-1-ol
CID 95903874
N-[3-[[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylamino]methyl]phenyl]acetamide
CID 71986458
N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylbutan-1-amine
CID 103460462
4-(2-chloroethyl)-2-(4-ethylphenyl)-1,3-thiazole
CID 82087844
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 60641301
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
methyl 2-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylamino]acetate
CID 71986453
2-(4-ethylphenyl)-4-(ethylsulfanylmethyl)-1,3-thiazole
CID 145363293
2-[[(2R)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]-N-phenylacetamide
CID 95903901
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-[(2R)-oxan-2-yl]ethyl]butan-2-amine
CID 99777451
methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-2-methylpropanoate
CID 43726131

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)butan-2-amine?
The IUPAC name of (2S)-N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)butan-2-amine (CID 95783833) is (2S)-N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)butan-2-amine.
What is the SMILES notation for (2S)-N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)butan-2-amine?
The canonical SMILES for (2S)-N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)butan-2-amine is CCc1ccc(-c2nc(CN[C@@](C)(CC)c3nc(C)cs3)cs2)cc1.
What is the InChIKey of (2S)-N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)butan-2-amine?
The InChIKey is MNMVSZFBQDCTJX-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25N3S2/c1-5-15-7-9-16(10-8-15)18-23-17(13-24-18)11-21-20(4,6-2)19-22-14(3)12-25-19/h7-10,12-13,21H,5-6,11H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)butan-2-amine?
(2S)-N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)butan-2-amine has a molecular weight of 371.58 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)butan-2-amine is sourced from PubChem (CID 95783833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).