[4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone

C23H25N3O3S — CID 118639648

IUPAC[4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc3c(c2)SCN3)cc1)N1CCN(C(=O)C2(O)CCC2)CC1
InChIInChI=1S/C23H25N3O3S/c27-21(25-10-12-26(13-11-25)22(28)23(29)8-1-9-23)17-4-2-16(3-5-17)18-6-7-19-20(14-18)30-15-24-19/h2-7,14,24,29H,1,8-13,15H2
InChIKeyLROZMSULPXYACB-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.03
Rot. Bonds3

About [4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone

[4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone (PubChem CID 118639648) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone
PubChem CID118639648
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name[4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc3c(c2)SCN3)cc1)N1CCN(C(=O)C2(O)CCC2)CC1
InChIInChI=1S/C23H25N3O3S/c27-21(25-10-12-26(13-11-25)22(28)23(29)8-1-9-23)17-4-2-16(3-5-17)18-6-7-19-20(14-18)30-15-24-19/h2-7,14,24,29H,1,8-13,15H2
InChIKeyLROZMSULPXYACB-UHFFFAOYSA-N
XLogP3.03
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone (CID 118639648) is [4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone is O=C(c1ccc(-c2ccc3c(c2)SCN3)cc1)N1CCN(C(=O)C2(O)CCC2)CC1.
What is the InChIKey of [4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is LROZMSULPXYACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c27-21(25-10-12-26(13-11-25)22(28)23(29)8-1-9-23)17-4-2-16(3-5-17)18-6-7-19-20(14-18)30-15-24-19/h2-7,14,24,29H,1,8-13,15H2.
What are the key properties of [4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone?
[4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 423.54 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118639648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).