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

C25H24F3N5O2S — CID 161077871

IUPAC[4-hydroxy-4-(trifluoromethyl)piperidin-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(O)(C(F)(F)F)CC1
InChIInChI=1S/C25H24F3N5O2S/c26-25(27,28)24(35)5-7-33(8-6-24)23(34)14-2-4-18-19(10-14)36-22-20(18)21(30-13-31-22)32-17-3-1-15-11-29-12-16(15)9-17/h1,3,9,12-14,35H,2,4-8,10-11H2,(H,30,31,32)
InChIKeyUFNFMGNWXGNNKU-UHFFFAOYSA-N
MW515.56 g/mol
LogP4.39
Rot. Bonds3

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

[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 161077871) has the molecular formula C25H24F3N5O2S and a molecular weight of 515.56 g/mol. Its IUPAC name is [4-hydroxy-4-(trifluoromethyl)piperidin-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-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
PubChem CID161077871
Molecular FormulaC25H24F3N5O2S
Molecular Weight515.56 g/mol
Exact Mass515.16
IUPAC Name[4-hydroxy-4-(trifluoromethyl)piperidin-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(O)(C(F)(F)F)CC1
InChIInChI=1S/C25H24F3N5O2S/c26-25(27,28)24(35)5-7-33(8-6-24)23(34)14-2-4-18-19(10-14)36-22-20(18)21(30-13-31-22)32-17-3-1-15-11-29-12-16(15)9-17/h1,3,9,12-14,35H,2,4-8,10-11H2,(H,30,31,32)
InChIKeyUFNFMGNWXGNNKU-UHFFFAOYSA-N
XLogP4.39
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-hydroxy-4-(trifluoromethyl)piperidin-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. 51
CID 6540006
Thienopyrimidine deriv. 52
CID 6540007
Thienopyrimidine deriv. 53
CID 6540008
N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide
CID 71451677
N-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
CID 101879983
N-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide
CID 118715742
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 2545933
6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014401
N-(3-hydroxypropyl)-N-methyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014459
6-[[7-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014483
4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014527
N-[(3-fluorophenyl)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014532

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(trifluoromethyl)piperidin-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-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 161077871) is [4-hydroxy-4-(trifluoromethyl)piperidin-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-hydroxy-4-(trifluoromethyl)piperidin-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-hydroxy-4-(trifluoromethyl)piperidin-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(O)(C(F)(F)F)CC1.
What is the InChIKey of [4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The InChIKey is UFNFMGNWXGNNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2S/c26-25(27,28)24(35)5-7-33(8-6-24)23(34)14-2-4-18-19(10-14)36-22-20(18)21(30-13-31-22)32-17-3-1-15-11-29-12-16(15)9-17/h1,3,9,12-14,35H,2,4-8,10-11H2,(H,30,31,32).
What are the key properties of [4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
[4-hydroxy-4-(trifluoromethyl)piperidin-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 515.56 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(trifluoromethyl)piperidin-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 161077871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).