(4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C24H23F2N5OS — CID 149204615

IUPAC(4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESO=C(C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1)N1CCC(F)(F)CC1
InChIInChI=1S/C24H23F2N5OS/c25-24(26)5-7-31(8-6-24)23(32)14-2-4-18-19(10-14)33-22-20(18)21(28-13-29-22)30-17-3-1-15-11-27-12-16(15)9-17/h1,3,9,12-14H,2,4-8,10-11H2,(H,28,29,30)
InChIKeyXFIZSXXVNANNOP-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.73
Rot. Bonds3

About (4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

(4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 149204615) has the molecular formula C24H23F2N5OS and a molecular weight of 467.55 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
PubChem CID149204615
Molecular FormulaC24H23F2N5OS
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name(4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESO=C(C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1)N1CCC(F)(F)CC1
InChIInChI=1S/C24H23F2N5OS/c25-24(26)5-7-31(8-6-24)23(32)14-2-4-18-19(10-14)33-22-20(18)21(28-13-29-22)30-17-3-1-15-11-27-12-16(15)9-17/h1,3,9,12-14H,2,4-8,10-11H2,(H,28,29,30)
InChIKeyXFIZSXXVNANNOP-UHFFFAOYSA-N
XLogP4.73
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone with MolForge

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Related Compounds

Thienopyrimidine deriv. 11
CID 6539972
Thienopyrimidine deriv. 70
CID 6539978
Thienopyrimidine deriv. 72
CID 6539979
Thienopyrimidine deriv. 74
CID 6539983
Thienopyrimidine deriv. 24
CID 6540001
Thienopyrimidine deriv. 28
CID 6540005
Thienopyrimidine deriv. 51
CID 6540006
Thienopyrimidine deriv. 52
CID 6540007
Thienopyrimidine deriv. 59
CID 6540009
Thienopyrimidine deriv. 60
CID 6540010
Thienopyrimidine deriv. 61
CID 6540011
Thienopyrimidine deriv. 79
CID 6540012

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 149204615) is (4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is O=C(C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The InChIKey is XFIZSXXVNANNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5OS/c25-24(26)5-7-31(8-6-24)23(32)14-2-4-18-19(10-14)33-22-20(18)21(28-13-29-22)30-17-3-1-15-11-27-12-16(15)9-17/h1,3,9,12-14H,2,4-8,10-11H2,(H,28,29,30).
What are the key properties of (4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 467.55 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 149204615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).