N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C27H29N3O5S — CID 3390633

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCC(=O)N2CCC(c3nc(C(=O)NCc4ccc5c(c4)OCO5)cs3)CC2)cc1C
InChIInChI=1S/C27H29N3O5S/c1-17-3-5-21(11-18(17)2)33-14-25(31)30-9-7-20(8-10-30)27-29-22(15-36-27)26(32)28-13-19-4-6-23-24(12-19)35-16-34-23/h3-6,11-12,15,20H,7-10,13-14,16H2,1-2H3,(H,28,32)
InChIKeyYUJBYKAUCUPMNF-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.20
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3390633) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3390633
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCC(=O)N2CCC(c3nc(C(=O)NCc4ccc5c(c4)OCO5)cs3)CC2)cc1C
InChIInChI=1S/C27H29N3O5S/c1-17-3-5-21(11-18(17)2)33-14-25(31)30-9-7-20(8-10-30)27-29-22(15-36-27)26(32)28-13-19-4-6-23-24(12-19)35-16-34-23/h3-6,11-12,15,20H,7-10,13-14,16H2,1-2H3,(H,28,32)
InChIKeyYUJBYKAUCUPMNF-UHFFFAOYSA-N
XLogP4.20
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 5158249
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3798796
N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4983891
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide
CID 3827498
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide
CID 3684625
N-(2H-benzotriazol-5-yl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23994094
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide
CID 4686488
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide
CID 135462774
2-(3,4-dimethylphenoxy)-1-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 3723404
2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 3591699
1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 3468272
ethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 3467707

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3390633) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is Cc1ccc(OCC(=O)N2CCC(c3nc(C(=O)NCc4ccc5c(c4)OCO5)cs3)CC2)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is YUJBYKAUCUPMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-17-3-5-21(11-18(17)2)33-14-25(31)30-9-7-20(8-10-30)27-29-22(15-36-27)26(32)28-13-19-4-6-23-24(12-19)35-16-34-23/h3-6,11-12,15,20H,7-10,13-14,16H2,1-2H3,(H,28,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3390633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).