benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate

C25H28N4O4S2 — CID 4584766

IUPACbenzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
SMILESCc1nc(C)c(C(=O)N2CCC(c3nc(C(=O)NC(C)C(=O)OCc4ccccc4)cs3)CC2)s1
InChIInChI=1S/C25H28N4O4S2/c1-15-21(35-17(3)26-15)24(31)29-11-9-19(10-12-29)23-28-20(14-34-23)22(30)27-16(2)25(32)33-13-18-7-5-4-6-8-18/h4-8,14,16,19H,9-13H2,1-3H3,(H,27,30)
InChIKeyJGVRSULMBZEFNK-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.10
Rot. Bonds7

About benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate

benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate (PubChem CID 4584766) has the molecular formula C25H28N4O4S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
PubChem CID4584766
Molecular FormulaC25H28N4O4S2
Molecular Weight512.66 g/mol
Exact Mass512.16
IUPAC Namebenzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
SMILESCc1nc(C)c(C(=O)N2CCC(c3nc(C(=O)NC(C)C(=O)OCc4ccccc4)cs3)CC2)s1
InChIInChI=1S/C25H28N4O4S2/c1-15-21(35-17(3)26-15)24(31)29-11-9-19(10-12-29)23-28-20(14-34-23)22(30)27-16(2)25(32)33-13-18-7-5-4-6-8-18/h4-8,14,16,19H,9-13H2,1-3H3,(H,27,30)
InChIKeyJGVRSULMBZEFNK-UHFFFAOYSA-N
XLogP4.10
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 2-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 3386937
2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 23733281
N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3751573
methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 4678083
2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 23823734
2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 4656708
N-(5-chloro-1,3-thiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23825748
(2,4-dimethyl-1,3-thiazol-5-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581415
N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
CID 3825262
N-(5-carbamoyl-1H-imidazol-4-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23770172
N-(4,5-dicyano-1H-imidazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3298570
ethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 3833034

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The IUPAC name of benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate (CID 4584766) is benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The canonical SMILES for benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate is Cc1nc(C)c(C(=O)N2CCC(c3nc(C(=O)NC(C)C(=O)OCc4ccccc4)cs3)CC2)s1.
What is the InChIKey of benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The InChIKey is JGVRSULMBZEFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S2/c1-15-21(35-17(3)26-15)24(31)29-11-9-19(10-12-29)23-28-20(14-34-23)22(30)27-16(2)25(32)33-13-18-7-5-4-6-8-18/h4-8,14,16,19H,9-13H2,1-3H3,(H,27,30).
What are the key properties of benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate has a molecular weight of 512.66 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 4584766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).