N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-(4-cyano-2-methoxyphenoxy)butanamide

C22H22N4O4S2 — CID 55756627

IUPACN-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-(4-cyano-2-methoxyphenoxy)butanamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1
InChIInChI=1S/C22H22N4O4S2/c1-14(27)24-12-16-6-8-20(32-16)17-13-31-22(25-17)26-21(28)4-3-9-30-18-7-5-15(11-23)10-19(18)29-2/h5-8,10,13H,3-4,9,12H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyYXLHZBCAKBIQLQ-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.19
Rot. Bonds10

About N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-(4-cyano-2-methoxyphenoxy)butanamide

N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-(4-cyano-2-methoxyphenoxy)butanamide (PubChem CID 55756627) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-(4-cyano-2-methoxyphenoxy)butanamide.

Molecular Properties

Compound NameN-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-(4-cyano-2-methoxyphenoxy)butanamide
PubChem CID55756627
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC NameN-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-(4-cyano-2-methoxyphenoxy)butanamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1
InChIInChI=1S/C22H22N4O4S2/c1-14(27)24-12-16-6-8-20(32-16)17-13-31-22(25-17)26-21(28)4-3-9-30-18-7-5-15(11-23)10-19(18)29-2/h5-8,10,13H,3-4,9,12H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyYXLHZBCAKBIQLQ-UHFFFAOYSA-N
XLogP4.19
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-ethoxy-4-propoxybenzamide
CID 55373062
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]propanamide
CID 24555636
4-(4-cyano-2-methoxyphenoxy)-N-(6-methoxy-3-pyridinyl)butanamide
CID 46484895
4-(4-cyano-2-methoxyphenoxy)-N-(2,4,6-trimethylphenyl)butanamide
CID 78789106
4-(4-cyano-2-methoxyphenoxy)-N-(1H-pyrazol-5-yl)butanamide
CID 47835221
4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 55721831
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide
CID 24570808
N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
CID 67849968
methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate
CID 30749165
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-cyanophenyl)benzamide
CID 33002723
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 24596906
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 55372926

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-(4-cyano-2-methoxyphenoxy)butanamide?
The IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-(4-cyano-2-methoxyphenoxy)butanamide (CID 55756627) is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-(4-cyano-2-methoxyphenoxy)butanamide.
What is the SMILES notation for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-(4-cyano-2-methoxyphenoxy)butanamide?
The canonical SMILES for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-(4-cyano-2-methoxyphenoxy)butanamide is COc1cc(C#N)ccc1OCCCC(=O)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1.
What is the InChIKey of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-(4-cyano-2-methoxyphenoxy)butanamide?
The InChIKey is YXLHZBCAKBIQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-14(27)24-12-16-6-8-20(32-16)17-13-31-22(25-17)26-21(28)4-3-9-30-18-7-5-15(11-23)10-19(18)29-2/h5-8,10,13H,3-4,9,12H2,1-2H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-(4-cyano-2-methoxyphenoxy)butanamide?
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-(4-cyano-2-methoxyphenoxy)butanamide has a molecular weight of 470.58 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-(4-cyano-2-methoxyphenoxy)butanamide is sourced from PubChem (CID 55756627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).