N-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide

C20H22N4O2S2 — CID 56586617

IUPACN-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1csc(NC(=O)Cc2cccs2)n1)NCCCNc1ccccc1
InChIInChI=1S/C20H22N4O2S2/c25-18(22-10-5-9-21-15-6-2-1-3-7-15)12-16-14-28-20(23-16)24-19(26)13-17-8-4-11-27-17/h1-4,6-8,11,14,21H,5,9-10,12-13H2,(H,22,25)(H,23,24,26)
InChIKeyXTFFHUMZRRDRDC-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.55
Rot. Bonds10

About N-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide

N-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide (PubChem CID 56586617) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
PubChem CID56586617
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC NameN-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1csc(NC(=O)Cc2cccs2)n1)NCCCNc1ccccc1
InChIInChI=1S/C20H22N4O2S2/c25-18(22-10-5-9-21-15-6-2-1-3-7-15)12-16-14-28-20(23-16)24-19(26)13-17-8-4-11-27-17/h1-4,6-8,11,14,21H,5,9-10,12-13H2,(H,22,25)(H,23,24,26)
InChIKeyXTFFHUMZRRDRDC-UHFFFAOYSA-N
XLogP3.55
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_E(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide
CID 55805860
N-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55843339
N-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55650603
N-[4-[2-[[1-(dimethylamino)cyclopentyl]methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55912219
N-[4-[2-oxo-2-[(4-phenylmethoxyphenyl)methylamino]ethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55651041
N-[4-(2-anilino-2-oxoethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 17414617
N-[4-[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 38743043
N-[4-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 38709121
N-[4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 35705578
N-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 39905915
N-[4-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55796754
N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 38749982

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide (CID 56586617) is N-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide is O=C(Cc1csc(NC(=O)Cc2cccs2)n1)NCCCNc1ccccc1.
What is the InChIKey of N-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide?
The InChIKey is XTFFHUMZRRDRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c25-18(22-10-5-9-21-15-6-2-1-3-7-15)12-16-14-28-20(23-16)24-19(26)13-17-8-4-11-27-17/h1-4,6-8,11,14,21H,5,9-10,12-13H2,(H,22,25)(H,23,24,26).
What are the key properties of N-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide?
N-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide has a molecular weight of 414.56 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 56586617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).