1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea

C28H31F2N7O2S — CID 71765566

IUPAC1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCCC(F)(F)C4)ccn3)c2s1
InChIInChI=1S/C28H31F2N7O2S/c1-4-31-25(38)36-26-35-22-12-18(19-13-33-24(34-14-19)27(2,3)39)11-20(23(22)40-26)21-10-17(6-8-32-21)15-37-9-5-7-28(29,30)16-37/h6,8,10-14,39H,4-5,7,9,15-16H2,1-3H3,(H2,31,35,36,38)
InChIKeyAILBSOZCDFLSJP-UHFFFAOYSA-N
MW567.67 g/mol
LogP5.42
Rot. Bonds7

About 1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea

1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 71765566) has the molecular formula C28H31F2N7O2S and a molecular weight of 567.67 g/mol. Its IUPAC name is 1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID71765566
Molecular FormulaC28H31F2N7O2S
Molecular Weight567.67 g/mol
Exact Mass567.22
IUPAC Name1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCCC(F)(F)C4)ccn3)c2s1
InChIInChI=1S/C28H31F2N7O2S/c1-4-31-25(38)36-26-35-22-12-18(19-13-33-24(34-14-19)27(2,3)39)11-20(23(22)40-26)21-10-17(6-8-32-21)15-37-9-5-7-28(29,30)16-37/h6,8,10-14,39H,4-5,7,9,15-16H2,1-3H3,(H2,31,35,36,38)
InChIKeyAILBSOZCDFLSJP-UHFFFAOYSA-N
XLogP5.42
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea (CID 71765566) is 1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCCC(F)(F)C4)ccn3)c2s1.
What is the InChIKey of 1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is AILBSOZCDFLSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O2S/c1-4-31-25(38)36-26-35-22-12-18(19-13-33-24(34-14-19)27(2,3)39)11-20(23(22)40-26)21-10-17(6-8-32-21)15-37-9-5-7-28(29,30)16-37/h6,8,10-14,39H,4-5,7,9,15-16H2,1-3H3,(H2,31,35,36,38).
What are the key properties of 1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 567.67 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 71765566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).