benzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate

C28H30N4O4S2 — CID 3386937

IUPACbenzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
SMILESC=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)NC(C)C(=O)OCc3ccccc3)cs2)CC1
InChIInChI=1S/C28H30N4O4S2/c1-3-16-37-26-22(10-7-13-29-26)27(34)32-14-11-21(12-15-32)25-31-23(18-38-25)24(33)30-19(2)28(35)36-17-20-8-5-4-6-9-20/h3-10,13,18-19,21H,1,11-12,14-17H2,2H3,(H,30,33)
InChIKeyRKELHBDDXRABIJ-UHFFFAOYSA-N
MW550.71 g/mol
LogP4.70
Rot. Bonds10

About benzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate

benzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate (PubChem CID 3386937) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is benzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
PubChem CID3386937
Molecular FormulaC28H30N4O4S2
Molecular Weight550.71 g/mol
Exact Mass550.17
IUPAC Namebenzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
SMILESC=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)NC(C)C(=O)OCc3ccccc3)cs2)CC1
InChIInChI=1S/C28H30N4O4S2/c1-3-16-37-26-22(10-7-13-29-26)27(34)32-14-11-21(12-15-32)25-31-23(18-38-25)24(33)30-19(2)28(35)36-17-20-8-5-4-6-9-20/h3-10,13,18-19,21H,1,11-12,14-17H2,2H3,(H,30,33)
InChIKeyRKELHBDDXRABIJ-UHFFFAOYSA-N
XLogP4.70
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate
CID 3827097
N'-methyl-N'-phenyl-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3688052
N'-(benzenesulfonyl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3695795
N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3860646
benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 4584766
methyl 3-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-2-carboxylate
CID 3280781
2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4999346
propan-2-yl 1-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 3604242
N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3783715
2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide
CID 3446704
N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3693688
N-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3873768

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The IUPAC name of benzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate (CID 3386937) is benzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The canonical SMILES for benzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate is C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)NC(C)C(=O)OCc3ccccc3)cs2)CC1.
What is the InChIKey of benzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The InChIKey is RKELHBDDXRABIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-3-16-37-26-22(10-7-13-29-26)27(34)32-14-11-21(12-15-32)25-31-23(18-38-25)24(33)30-19(2)28(35)36-17-20-8-5-4-6-9-20/h3-10,13,18-19,21H,1,11-12,14-17H2,2H3,(H,30,33).
What are the key properties of benzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
benzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate has a molecular weight of 550.71 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 3386937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).