7-[4-(aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one

C22H20FN3O2S — CID 163757684

IUPAC7-[4-(aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one
SMILESNCC1CCN(c2cc(F)c3cc(-c4nc5ccccc5s4)c(=O)oc3c2)CC1
InChIInChI=1S/C22H20FN3O2S/c23-17-9-14(26-7-5-13(12-24)6-8-26)10-19-15(17)11-16(22(27)28-19)21-25-18-3-1-2-4-20(18)29-21/h1-4,9-11,13H,5-8,12,24H2
InChIKeyLVMKNBQPTHGNAP-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.38
Rot. Bonds3

About 7-[4-(aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one

7-[4-(aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one (PubChem CID 163757684) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 7-[4-(aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one.

Molecular Properties

Compound Name7-[4-(aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one
PubChem CID163757684
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name7-[4-(aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one
SMILESNCC1CCN(c2cc(F)c3cc(-c4nc5ccccc5s4)c(=O)oc3c2)CC1
InChIInChI=1S/C22H20FN3O2S/c23-17-9-14(26-7-5-13(12-24)6-8-26)10-19-15(17)11-16(22(27)28-19)21-25-18-3-1-2-4-20(18)29-21/h1-4,9-11,13H,5-8,12,24H2
InChIKeyLVMKNBQPTHGNAP-UHFFFAOYSA-N
XLogP4.38
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one?
The IUPAC name of 7-[4-(aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one (CID 163757684) is 7-[4-(aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one.
What is the SMILES notation for 7-[4-(aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one?
The canonical SMILES for 7-[4-(aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one is NCC1CCN(c2cc(F)c3cc(-c4nc5ccccc5s4)c(=O)oc3c2)CC1.
What is the InChIKey of 7-[4-(aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one?
The InChIKey is LVMKNBQPTHGNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c23-17-9-14(26-7-5-13(12-24)6-8-26)10-19-15(17)11-16(22(27)28-19)21-25-18-3-1-2-4-20(18)29-21/h1-4,9-11,13H,5-8,12,24H2.
What are the key properties of 7-[4-(aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one?
7-[4-(aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one has a molecular weight of 409.49 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one is sourced from PubChem (CID 163757684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).