4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide

C18H24N4O2S — CID 124758919

IUPAC4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide
SMILESCc1nc([C@@H](C)N(C)CCC(=O)Nc2ccc(C(N)=O)cc2)c(C)s1
InChIInChI=1S/C18H24N4O2S/c1-11(17-12(2)25-13(3)20-17)22(4)10-9-16(23)21-15-7-5-14(6-8-15)18(19)24/h5-8,11H,9-10H2,1-4H3,(H2,19,24)(H,21,23)/t11-/m1/s1
InChIKeyZVZJXACHAXQGQQ-LLVKDONJSA-N
MW360.48 g/mol
LogP2.88
Rot. Bonds7

About 4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide

4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide (PubChem CID 124758919) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide.

Molecular Properties

Compound Name4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide
PubChem CID124758919
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide
SMILESCc1nc([C@@H](C)N(C)CCC(=O)Nc2ccc(C(N)=O)cc2)c(C)s1
InChIInChI=1S/C18H24N4O2S/c1-11(17-12(2)25-13(3)20-17)22(4)10-9-16(23)21-15-7-5-14(6-8-15)18(19)24/h5-8,11H,9-10H2,1-4H3,(H2,19,24)(H,21,23)/t11-/m1/s1
InChIKeyZVZJXACHAXQGQQ-LLVKDONJSA-N
XLogP2.88
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-3-[[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanamide
CID 124750744
3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 91839622
3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 124755260
4-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]propanoylamino]benzamide
CID 55482619
N-(4-carbamothioylphenyl)-3-[1-cyclopropylethyl(methyl)amino]propanamide
CID 43569177
N-(4-acetylphenyl)-3-[2-methylpropyl(methylsulfonyl)amino]propanamide
CID 113136950
2-[(3-anilino-3-oxopropyl)-methylamino]propanoic acid
CID 62637248
N-(4-carbamothioylphenyl)-3-[2-hydroxypropyl(methyl)amino]propanamide
CID 62335182
4-[3-[[2-(3,4-dimethylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide
CID 36638223
2-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467013
methyl 4-(4-carbamoylanilino)-4-oxobutanoate
CID 721935
N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 24670513

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide?
The IUPAC name of 4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide (CID 124758919) is 4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide.
What is the SMILES notation for 4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide?
The canonical SMILES for 4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide is Cc1nc([C@@H](C)N(C)CCC(=O)Nc2ccc(C(N)=O)cc2)c(C)s1.
What is the InChIKey of 4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide?
The InChIKey is ZVZJXACHAXQGQQ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-11(17-12(2)25-13(3)20-17)22(4)10-9-16(23)21-15-7-5-14(6-8-15)18(19)24/h5-8,11H,9-10H2,1-4H3,(H2,19,24)(H,21,23)/t11-/m1/s1.
What are the key properties of 4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide?
4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide has a molecular weight of 360.48 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide is sourced from PubChem (CID 124758919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).