5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one

C22H25F2N5O2S — CID 155582590

IUPAC5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCC(F)(F)CC2)nc(NC2CCC(CO)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H25F2N5O2S/c23-22(24)7-9-29(10-8-22)21-27-18(25-14-6-5-13(11-14)12-30)17(19(31)28-21)20-26-15-3-1-2-4-16(15)32-20/h1-4,13-14,30H,5-12H2,(H2,25,27,28,31)
InChIKeyMPDOFTPKJMXYAL-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.86
Rot. Bonds5

About 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one

5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one (PubChem CID 155582590) has the molecular formula C22H25F2N5O2S and a molecular weight of 461.54 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
PubChem CID155582590
Molecular FormulaC22H25F2N5O2S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCC(F)(F)CC2)nc(NC2CCC(CO)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H25F2N5O2S/c23-22(24)7-9-29(10-8-22)21-27-18(25-14-6-5-13(11-14)12-30)17(19(31)28-21)20-26-15-3-1-2-4-16(15)32-20/h1-4,13-14,30H,5-12H2,(H2,25,27,28,31)
InChIKeyMPDOFTPKJMXYAL-UHFFFAOYSA-N
XLogP3.86
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 137296169
[(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101040
5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136504513
[(1R,3S)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101069
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride
CID 136983940
[3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 142616504
8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
CID 136984053
5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136983966
4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride
CID 136983946
5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-[4-(1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136983943
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643853
5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136983936

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one (CID 155582590) is 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one is O=c1[nH]c(N2CCC(F)(F)CC2)nc(NC2CCC(CO)C2)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one?
The InChIKey is MPDOFTPKJMXYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2S/c23-22(24)7-9-29(10-8-22)21-27-18(25-14-6-5-13(11-14)12-30)17(19(31)28-21)20-26-15-3-1-2-4-16(15)32-20/h1-4,13-14,30H,5-12H2,(H2,25,27,28,31).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one has a molecular weight of 461.54 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 155582590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).