6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

C23H22FN5O2S2 — CID 90015606

IUPAC6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESO=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCCC(F)C1
InChIInChI=1S/C23H22FN5O2S2/c24-13-2-1-7-29(10-13)22(30)12-3-5-15-17(8-12)32-21-19(15)20(25-11-26-21)27-14-4-6-16-18(9-14)33-23(31)28-16/h4,6,9,11-13H,1-3,5,7-8,10H2,(H,28,31)(H,25,26,27)
InChIKeyJQZYLRJHGOQEMS-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.40
Rot. Bonds3

About 6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 90015606) has the molecular formula C23H22FN5O2S2 and a molecular weight of 483.59 g/mol. Its IUPAC name is 6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
PubChem CID90015606
Molecular FormulaC23H22FN5O2S2
Molecular Weight483.59 g/mol
Exact Mass483.12
IUPAC Name6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESO=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCCC(F)C1
InChIInChI=1S/C23H22FN5O2S2/c24-13-2-1-7-29(10-13)22(30)12-3-5-15-17(8-12)32-21-19(15)20(25-11-26-21)27-14-4-6-16-18(9-14)33-23(31)28-16/h4,6,9,11-13H,1-3,5,7-8,10H2,(H,28,31)(H,25,26,27)
InChIKeyJQZYLRJHGOQEMS-UHFFFAOYSA-N
XLogP4.40
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (CID 90015606) is 6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is O=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCCC(F)C1.
What is the InChIKey of 6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The InChIKey is JQZYLRJHGOQEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2S2/c24-13-2-1-7-29(10-13)22(30)12-3-5-15-17(8-12)32-21-19(15)20(25-11-26-21)27-14-4-6-16-18(9-14)33-23(31)28-16/h4,6,9,11-13H,1-3,5,7-8,10H2,(H,28,31)(H,25,26,27).
What are the key properties of 6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one has a molecular weight of 483.59 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-(3-fluoropiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 90015606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).