[4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone

C16H15N3O2S — CID 169354491

IUPAC[4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C=Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C16H15N3O2S/c20-12-17-13-3-5-14(6-4-13)18-7-9-19(10-8-18)16(21)15-2-1-11-22-15/h1-6,11H,7-10H2
InChIKeyGDAABJZVXMUVLL-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.68
Rot. Bonds3

About [4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 169354491) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is [4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID169354491
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name[4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C=Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C16H15N3O2S/c20-12-17-13-3-5-14(6-4-13)18-7-9-19(10-8-18)16(21)15-2-1-11-22-15/h1-6,11H,7-10H2
InChIKeyGDAABJZVXMUVLL-UHFFFAOYSA-N
XLogP2.68
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]methanesulfonamide
CID 112502848
[4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1396278
2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile
CID 168609131
1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone
CID 169353091
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113076911
(4-aminopiperazin-1-yl)-thiophen-2-ylmethanone
CID 19791267
(4-phenylpiperazin-1-yl)-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510999
[4-(2,6-difluorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113081223
2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 17272420
[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1395862
1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine
CID 169353830

Frequently Asked Questions

What is the IUPAC name of [4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 169354491) is [4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone is O=C=Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of [4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is GDAABJZVXMUVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-12-17-13-3-5-14(6-4-13)18-7-9-19(10-8-18)16(21)15-2-1-11-22-15/h1-6,11H,7-10H2.
What are the key properties of [4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 313.38 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 169354491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).