N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane;2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide

C31H49N5O4S2 — CID 143940581

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane;2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide
SMILESCC.CC.Cc1nc(CC(=O)NCCN2CCCCC2)cs1.Cc1nc(CC(=O)NCCc2ccc(O)c(O)c2)cs1
InChIInChI=1S/C14H16N2O3S.C13H21N3OS.2C2H6/c1-9-16-11(8-20-9)7-14(19)15-5-4-10-2-3-12(17)13(18)6-10;1-11-15-12(10-18-11)9-13(17)14-5-8-16-6-3-2-4-7-16;2*1-2/h2-3,6,8,17-18H,4-5,7H2,1H3,(H,15,19);10H,2-9H2,1H3,(H,14,17);2*1-2H3
InChIKeyHACDPTGQDOCYDO-UHFFFAOYSA-N
MW619.90 g/mol
LogP5.41
Rot. Bonds10

About N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane;2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane;2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide (PubChem CID 143940581) has the molecular formula C31H49N5O4S2 and a molecular weight of 619.90 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane;2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane;2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide
PubChem CID143940581
Molecular FormulaC31H49N5O4S2
Molecular Weight619.90 g/mol
Exact Mass619.32
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane;2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide
SMILESCC.CC.Cc1nc(CC(=O)NCCN2CCCCC2)cs1.Cc1nc(CC(=O)NCCc2ccc(O)c(O)c2)cs1
InChIInChI=1S/C14H16N2O3S.C13H21N3OS.2C2H6/c1-9-16-11(8-20-9)7-14(19)15-5-4-10-2-3-12(17)13(18)6-10;1-11-15-12(10-18-11)9-13(17)14-5-8-16-6-3-2-4-7-16;2*1-2/h2-3,6,8,17-18H,4-5,7H2,1H3,(H,15,19);10H,2-9H2,1H3,(H,14,17);2*1-2H3
InChIKeyHACDPTGQDOCYDO-UHFFFAOYSA-N
XLogP5.41
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.90
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 143940582
4-[2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]ethyl]benzoic acid
CID 43665653
N-[2-(3-fluorophenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 31593146
2-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 30253728
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-(2-piperidin-1-ylethyl)benzamide
CID 55723522
N-[2-(3-chlorophenyl)ethyl]-2-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]acetamide
CID 110386888
2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 30525976
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 38162050
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(4-morpholin-4-ylphenyl)acetamide
CID 110620258
2-(2-methyl-1,3-thiazol-4-yl)-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]acetamide
CID 87005232
2-(2-amino-1,3-thiazol-4-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 106047488
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide
CID 16568239

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane;2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane;2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide (CID 143940581) is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane;2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane;2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane;2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide is CC.CC.Cc1nc(CC(=O)NCCN2CCCCC2)cs1.Cc1nc(CC(=O)NCCc2ccc(O)c(O)c2)cs1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane;2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide?
The InChIKey is HACDPTGQDOCYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S.C13H21N3OS.2C2H6/c1-9-16-11(8-20-9)7-14(19)15-5-4-10-2-3-12(17)13(18)6-10;1-11-15-12(10-18-11)9-13(17)14-5-8-16-6-3-2-4-7-16;2*1-2/h2-3,6,8,17-18H,4-5,7H2,1H3,(H,15,19);10H,2-9H2,1H3,(H,14,17);2*1-2H3.
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane;2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane;2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide has a molecular weight of 619.90 g/mol, XLogP of 5.41, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane;2-(2-methyl-1,3-thiazol-4-yl)-N-(2-piperidin-1-ylethyl)acetamide is sourced from PubChem (CID 143940581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).