N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide

C21H29N3O2S2 — CID 60523426

IUPACN-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide
SMILESCCCc1ccc(-c2nc(NC(=O)C(CCSC)NC(=O)CC)sc2C)cc1
InChIInChI=1S/C21H29N3O2S2/c1-5-7-15-8-10-16(11-9-15)19-14(3)28-21(23-19)24-20(26)17(12-13-27-4)22-18(25)6-2/h8-11,17H,5-7,12-13H2,1-4H3,(H,22,25)(H,23,24,26)
InChIKeyKWALJISZJAKVKN-UHFFFAOYSA-N
MW419.62 g/mol
LogP4.66
Rot. Bonds10

About N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide

N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide (PubChem CID 60523426) has the molecular formula C21H29N3O2S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide.

Molecular Properties

Compound NameN-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide
PubChem CID60523426
Molecular FormulaC21H29N3O2S2
Molecular Weight419.62 g/mol
Exact Mass419.17
IUPAC NameN-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide
SMILESCCCc1ccc(-c2nc(NC(=O)C(CCSC)NC(=O)CC)sc2C)cc1
InChIInChI=1S/C21H29N3O2S2/c1-5-7-15-8-10-16(11-9-15)19-14(3)28-21(23-19)24-20(26)17(12-13-27-4)22-18(25)6-2/h8-11,17H,5-7,12-13H2,1-4H3,(H,22,25)(H,23,24,26)
InChIKeyKWALJISZJAKVKN-UHFFFAOYSA-N
XLogP4.66
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.62
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 119267192
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94191032
2-(methylamino)-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]acetamide
CID 119681848
(2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 119267011
2-amino-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide
CID 119955925
4-amino-3-methoxy-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]butanamide
CID 120586855
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-propylphenoxy)acetamide
CID 19178456
N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]formamide
CID 173175208
(2R)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94806028
(2S)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94806027
trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1231767
(2R)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide
CID 25495361

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
The IUPAC name of N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide (CID 60523426) is N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide.
What is the SMILES notation for N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
The canonical SMILES for N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide is CCCc1ccc(-c2nc(NC(=O)C(CCSC)NC(=O)CC)sc2C)cc1.
What is the InChIKey of N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
The InChIKey is KWALJISZJAKVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S2/c1-5-7-15-8-10-16(11-9-15)19-14(3)28-21(23-19)24-20(26)17(12-13-27-4)22-18(25)6-2/h8-11,17H,5-7,12-13H2,1-4H3,(H,22,25)(H,23,24,26).
What are the key properties of N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide has a molecular weight of 419.62 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide is sourced from PubChem (CID 60523426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).