[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone

C17H22N4O3S — CID 120624458

IUPAC[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3csc(CCN)n3)CC2)c(C)o1
InChIInChI=1S/C17H22N4O3S/c1-11-9-13(12(2)24-11)16(22)20-5-7-21(8-6-20)17(23)14-10-25-15(19-14)3-4-18/h9-10H,3-8,18H2,1-2H3
InChIKeyJNUAYAFUQRZPFY-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.45
Rot. Bonds4

About [4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone

[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 120624458) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is [4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID120624458
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3csc(CCN)n3)CC2)c(C)o1
InChIInChI=1S/C17H22N4O3S/c1-11-9-13(12(2)24-11)16(22)20-5-7-21(8-6-20)17(23)14-10-25-15(19-14)3-4-18/h9-10H,3-8,18H2,1-2H3
InChIKeyJNUAYAFUQRZPFY-UHFFFAOYSA-N
XLogP1.45
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 120642693
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4,4-diethylpiperidin-1-yl)methanone
CID 66390323
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride
CID 120618874
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 120636454
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626679
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 120639509
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 120646877
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethyl-4-methylpiperidin-1-yl)methanone;hydrochloride
CID 120629930
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone;hydrochloride
CID 120618193
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 120624522
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 120622878
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(3-methylanilino)piperidin-1-yl]methanone
CID 120647291

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 120624458) is [4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)N2CCN(C(=O)c3csc(CCN)n3)CC2)c(C)o1.
What is the InChIKey of [4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is JNUAYAFUQRZPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-11-9-13(12(2)24-11)16(22)20-5-7-21(8-6-20)17(23)14-10-25-15(19-14)3-4-18/h9-10H,3-8,18H2,1-2H3.
What are the key properties of [4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 362.46 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 120624458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).