(3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide

C18H22N4OS — CID 97230768

IUPAC(3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide
SMILESCc1ccc(NC(=O)C[C@H](C)NCc2cn3ccsc3n2)c(C)c1
InChIInChI=1S/C18H22N4OS/c1-12-4-5-16(13(2)8-12)21-17(23)9-14(3)19-10-15-11-22-6-7-24-18(22)20-15/h4-8,11,14,19H,9-10H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyBJGAKJOIQNSYOP-AWEZNQCLSA-N
MW342.47 g/mol
LogP3.52
Rot. Bonds6

About (3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide

(3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide (PubChem CID 97230768) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is (3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide.

Molecular Properties

Compound Name(3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide
PubChem CID97230768
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name(3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide
SMILESCc1ccc(NC(=O)C[C@H](C)NCc2cn3ccsc3n2)c(C)c1
InChIInChI=1S/C18H22N4OS/c1-12-4-5-16(13(2)8-12)21-17(23)9-14(3)19-10-15-11-22-6-7-24-18(22)20-15/h4-8,11,14,19H,9-10H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyBJGAKJOIQNSYOP-AWEZNQCLSA-N
XLogP3.52
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butan-2-amine
CID 83187591
(3R)-N-(2,4-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708020
N-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide
CID 166208672
N-(2,4-dimethylphenyl)-3-methylpentanamide
CID 54564506
1-[2-(2,4-dimethylphenyl)phenyl]-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)methanamine
CID 154872775
(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194479
(1R)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-pyridin-2-ylethanamine
CID 115331781
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methoxybutan-2-amine
CID 115713221
N-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55560638
2-imidazo[2,1-b][1,3]thiazol-6-yl-N-methyl-1-(2,4,6-trimethylphenyl)ethanamine
CID 105023446
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-(3-methylphenyl)ethanone
CID 115333062
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4,5-dimethylthiophene-2-carboxamide
CID 78851235

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide?
The IUPAC name of (3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide (CID 97230768) is (3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide.
What is the SMILES notation for (3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide?
The canonical SMILES for (3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide is Cc1ccc(NC(=O)C[C@H](C)NCc2cn3ccsc3n2)c(C)c1.
What is the InChIKey of (3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide?
The InChIKey is BJGAKJOIQNSYOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-12-4-5-16(13(2)8-12)21-17(23)9-14(3)19-10-15-11-22-6-7-24-18(22)20-15/h4-8,11,14,19H,9-10H2,1-3H3,(H,21,23)/t14-/m0/s1.
What are the key properties of (3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide?
(3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide has a molecular weight of 342.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide is sourced from PubChem (CID 97230768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).