acetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide

C20H28N4O4S — CID 154905954

IUPACacetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide
SMILESCC(=O)O.NCCOc1ccc(CC(=O)NCc2csc(N3CCCC3)n2)cc1
InChIInChI=1S/C18H24N4O2S.C2H4O2/c19-7-10-24-16-5-3-14(4-6-16)11-17(23)20-12-15-13-25-18(21-15)22-8-1-2-9-22;1-2(3)4/h3-6,13H,1-2,7-12,19H2,(H,20,23);1H3,(H,3,4)
InChIKeyUYDDGBLFSGBQPR-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.03
Rot. Bonds8

About acetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide

acetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide (PubChem CID 154905954) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is acetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Nameacetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide
PubChem CID154905954
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Nameacetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide
SMILESCC(=O)O.NCCOc1ccc(CC(=O)NCc2csc(N3CCCC3)n2)cc1
InChIInChI=1S/C18H24N4O2S.C2H4O2/c19-7-10-24-16-5-3-14(4-6-16)11-17(23)20-12-15-13-25-18(21-15)22-8-1-2-9-22;1-2(3)4/h3-6,13H,1-2,7-12,19H2,(H,20,23);1H3,(H,3,4)
InChIKeyUYDDGBLFSGBQPR-UHFFFAOYSA-N
XLogP2.03
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxyphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]propanamide
CID 110398093
N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazole-7-carboxamide
CID 162634908
N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-[1,2]oxazolo[3,4-b]pyridine-3-carboxamide
CID 138807113
methyl N-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamate
CID 110398213
2-(4-methoxyphenyl)-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 72718286
3-(2-methylimidazol-1-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 118779507
ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574155
2-(4-methoxyphenyl)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]acetamide
CID 17164148
2-(4-methoxyphenyl)-N-[(2-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 51093870
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111829956
N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 55662555
2-[4-[2-[2-(4-acetylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]phenyl]acetohydrazide;dihydrochloride
CID 67030732

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide?
The IUPAC name of acetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide (CID 154905954) is acetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide.
What is the SMILES notation for acetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide?
The canonical SMILES for acetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide is CC(=O)O.NCCOc1ccc(CC(=O)NCc2csc(N3CCCC3)n2)cc1.
What is the InChIKey of acetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide?
The InChIKey is UYDDGBLFSGBQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.C2H4O2/c19-7-10-24-16-5-3-14(4-6-16)11-17(23)20-12-15-13-25-18(21-15)22-8-1-2-9-22;1-2(3)4/h3-6,13H,1-2,7-12,19H2,(H,20,23);1H3,(H,3,4).
What are the key properties of acetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide?
acetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide has a molecular weight of 420.54 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide is sourced from PubChem (CID 154905954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).