1-[4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone

C23H20FN7O2S — CID 171342556

IUPAC1-[4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
InChIInChI=1S/C23H20FN7O2S/c1-14(32)30-6-8-31(9-7-30)22(33)16-3-5-20(25-11-16)28-23-26-12-17(24)21(29-23)15-2-4-19-18(10-15)27-13-34-19/h2-5,10-13H,6-9H2,1H3,(H,25,26,28,29)
InChIKeyXTLYSRBNFWCXNB-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.34
Rot. Bonds4

About 1-[4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 171342556) has the molecular formula C23H20FN7O2S and a molecular weight of 477.53 g/mol. Its IUPAC name is 1-[4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID171342556
Molecular FormulaC23H20FN7O2S
Molecular Weight477.53 g/mol
Exact Mass477.14
IUPAC Name1-[4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
InChIInChI=1S/C23H20FN7O2S/c1-14(32)30-6-8-31(9-7-30)22(33)16-3-5-20(25-11-16)28-23-26-12-17(24)21(29-23)15-2-4-19-18(10-15)27-13-34-19/h2-5,10-13H,6-9H2,1H3,(H,25,26,28,29)
InChIKeyXTLYSRBNFWCXNB-UHFFFAOYSA-N
XLogP3.34
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone (CID 171342556) is 1-[4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1.
What is the InChIKey of 1-[4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is XTLYSRBNFWCXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O2S/c1-14(32)30-6-8-31(9-7-30)22(33)16-3-5-20(25-11-16)28-23-26-12-17(24)21(29-23)15-2-4-19-18(10-15)27-13-34-19/h2-5,10-13H,6-9H2,1H3,(H,25,26,28,29).
What are the key properties of 1-[4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
1-[4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 477.53 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 171342556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).