2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one

C20H21N3O2S2 — CID 120594453

IUPAC2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one
SMILESCC(N)(C(=O)N1CCN(C(=O)c2cc3sccc3s2)CC1)c1ccccc1
InChIInChI=1S/C20H21N3O2S2/c1-20(21,14-5-3-2-4-6-14)19(25)23-10-8-22(9-11-23)18(24)17-13-16-15(27-17)7-12-26-16/h2-7,12-13H,8-11,21H2,1H3
InChIKeyBPNOGDHEJKVULU-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.12
Rot. Bonds3

About 2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one

2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 120594453) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID120594453
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one
SMILESCC(N)(C(=O)N1CCN(C(=O)c2cc3sccc3s2)CC1)c1ccccc1
InChIInChI=1S/C20H21N3O2S2/c1-20(21,14-5-3-2-4-6-14)19(25)23-10-8-22(9-11-23)18(24)17-13-16-15(27-17)7-12-26-16/h2-7,12-13H,8-11,21H2,1H3
InChIKeyBPNOGDHEJKVULU-UHFFFAOYSA-N
XLogP3.12
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride
CID 120589011
(1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone
CID 24735274
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride
CID 120639154
N'-hydroxy-1-(thieno[3,2-b]thiophene-5-carbonyl)piperidine-4-carboximidamide
CID 80745423
2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride
CID 120588144
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride
CID 119345742
[4-(2,2-dimethoxyethyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 122150795
2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride
CID 120588148
[4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 80740068
2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 62488068
2-amino-1-(4-cyclopentylpiperazin-1-yl)-2-phenylpropan-1-one
CID 120595139
2-amino-2-phenyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120596462

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one (CID 120594453) is 2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one is CC(N)(C(=O)N1CCN(C(=O)c2cc3sccc3s2)CC1)c1ccccc1.
What is the InChIKey of 2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is BPNOGDHEJKVULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-20(21,14-5-3-2-4-6-14)19(25)23-10-8-22(9-11-23)18(24)17-13-16-15(27-17)7-12-26-16/h2-7,12-13H,8-11,21H2,1H3.
What are the key properties of 2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one?
2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 399.54 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 120594453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).