[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone

C32H42N4O3S — CID 139377448

IUPAC[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone
SMILESNC1(C(=O)N2CCN(C(=O)c3ccc(C4Sc5ccccc5N4C4CCCCCCCCC4)cc3)CC2)COC1
InChIInChI=1S/C32H42N4O3S/c33-32(22-39-23-32)31(38)35-20-18-34(19-21-35)29(37)24-14-16-25(17-15-24)30-36(27-12-8-9-13-28(27)40-30)26-10-6-4-2-1-3-5-7-11-26/h8-9,12-17,26,30H,1-7,10-11,18-23,33H2
InChIKeyMVBYADHOKRPKFK-UHFFFAOYSA-N
MW562.78 g/mol
LogP5.20
Rot. Bonds4

About [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone

[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone (PubChem CID 139377448) has the molecular formula C32H42N4O3S and a molecular weight of 562.78 g/mol. Its IUPAC name is [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone
PubChem CID139377448
Molecular FormulaC32H42N4O3S
Molecular Weight562.78 g/mol
Exact Mass562.30
IUPAC Name[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone
SMILESNC1(C(=O)N2CCN(C(=O)c3ccc(C4Sc5ccccc5N4C4CCCCCCCCC4)cc3)CC2)COC1
InChIInChI=1S/C32H42N4O3S/c33-32(22-39-23-32)31(38)35-20-18-34(19-21-35)29(37)24-14-16-25(17-15-24)30-36(27-12-8-9-13-28(27)40-30)26-10-6-4-2-1-3-5-7-11-26/h8-9,12-17,26,30H,1-7,10-11,18-23,33H2
InChIKeyMVBYADHOKRPKFK-UHFFFAOYSA-N
XLogP5.20
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone?
The IUPAC name of [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone (CID 139377448) is [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone.
What is the SMILES notation for [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone?
The canonical SMILES for [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone is NC1(C(=O)N2CCN(C(=O)c3ccc(C4Sc5ccccc5N4C4CCCCCCCCC4)cc3)CC2)COC1.
What is the InChIKey of [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone?
The InChIKey is MVBYADHOKRPKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3S/c33-32(22-39-23-32)31(38)35-20-18-34(19-21-35)29(37)24-14-16-25(17-15-24)30-36(27-12-8-9-13-28(27)40-30)26-10-6-4-2-1-3-5-7-11-26/h8-9,12-17,26,30H,1-7,10-11,18-23,33H2.
What are the key properties of [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone?
[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone has a molecular weight of 562.78 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 139377448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).