ethane;4-piperidin-4-yl-10-thiophen-3-yl-1H-pyrimido[1,2-b]indazol-2-one

C21H24N4OS — CID 144841598

IUPACethane;4-piperidin-4-yl-10-thiophen-3-yl-1H-pyrimido[1,2-b]indazol-2-one
SMILESCC.O=c1cc(C2CCNCC2)n2nc3cccc(-c4ccsc4)c3c2[nH]1
InChIInChI=1S/C19H18N4OS.C2H6/c24-17-10-16(12-4-7-20-8-5-12)23-19(21-17)18-14(13-6-9-25-11-13)2-1-3-15(18)22-23;1-2/h1-3,6,9-12,20H,4-5,7-8H2,(H,21,24);1-2H3
InChIKeyKOWYIEYHEDABFS-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.40
Rot. Bonds2

About ethane;4-piperidin-4-yl-10-thiophen-3-yl-1H-pyrimido[1,2-b]indazol-2-one

ethane;4-piperidin-4-yl-10-thiophen-3-yl-1H-pyrimido[1,2-b]indazol-2-one (PubChem CID 144841598) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is ethane;4-piperidin-4-yl-10-thiophen-3-yl-1H-pyrimido[1,2-b]indazol-2-one.

Molecular Properties

Compound Nameethane;4-piperidin-4-yl-10-thiophen-3-yl-1H-pyrimido[1,2-b]indazol-2-one
PubChem CID144841598
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Nameethane;4-piperidin-4-yl-10-thiophen-3-yl-1H-pyrimido[1,2-b]indazol-2-one
SMILESCC.O=c1cc(C2CCNCC2)n2nc3cccc(-c4ccsc4)c3c2[nH]1
InChIInChI=1S/C19H18N4OS.C2H6/c24-17-10-16(12-4-7-20-8-5-12)23-19(21-17)18-14(13-6-9-25-11-13)2-1-3-15(18)22-23;1-2/h1-3,6,9-12,20H,4-5,7-8H2,(H,21,24);1-2H3
InChIKeyKOWYIEYHEDABFS-UHFFFAOYSA-N
XLogP4.40
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;4-piperidin-4-yl-10-thiophen-3-yl-1H-pyrimido[1,2-b]indazol-2-one?
The IUPAC name of ethane;4-piperidin-4-yl-10-thiophen-3-yl-1H-pyrimido[1,2-b]indazol-2-one (CID 144841598) is ethane;4-piperidin-4-yl-10-thiophen-3-yl-1H-pyrimido[1,2-b]indazol-2-one.
What is the SMILES notation for ethane;4-piperidin-4-yl-10-thiophen-3-yl-1H-pyrimido[1,2-b]indazol-2-one?
The canonical SMILES for ethane;4-piperidin-4-yl-10-thiophen-3-yl-1H-pyrimido[1,2-b]indazol-2-one is CC.O=c1cc(C2CCNCC2)n2nc3cccc(-c4ccsc4)c3c2[nH]1.
What is the InChIKey of ethane;4-piperidin-4-yl-10-thiophen-3-yl-1H-pyrimido[1,2-b]indazol-2-one?
The InChIKey is KOWYIEYHEDABFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS.C2H6/c24-17-10-16(12-4-7-20-8-5-12)23-19(21-17)18-14(13-6-9-25-11-13)2-1-3-15(18)22-23;1-2/h1-3,6,9-12,20H,4-5,7-8H2,(H,21,24);1-2H3.
What are the key properties of ethane;4-piperidin-4-yl-10-thiophen-3-yl-1H-pyrimido[1,2-b]indazol-2-one?
ethane;4-piperidin-4-yl-10-thiophen-3-yl-1H-pyrimido[1,2-b]indazol-2-one has a molecular weight of 380.52 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-piperidin-4-yl-10-thiophen-3-yl-1H-pyrimido[1,2-b]indazol-2-one is sourced from PubChem (CID 144841598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).