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

C22H25N9OS2 — CID 136983943

IUPAC5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-[4-(1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCN(c3nncs3)CC2)nc(NC2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H25N9OS2/c32-19-17(20-26-15-5-1-2-6-16(15)34-20)18(25-14-4-3-7-23-12-14)27-21(28-19)30-8-10-31(11-9-30)22-29-24-13-33-22/h1-2,5-6,13-14,23H,3-4,7-12H2,(H2,25,27,28,32)
InChIKeyXYIOTXFRMIBZDB-UHFFFAOYSA-N
MW495.64 g/mol
LogP2.39
Rot. Bonds5

About 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

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 (PubChem CID 136983943) has the molecular formula C22H25N9OS2 and a molecular weight of 495.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-[4-(1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID136983943
Molecular FormulaC22H25N9OS2
Molecular Weight495.64 g/mol
Exact Mass495.16
IUPAC Name5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-[4-(1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCN(c3nncs3)CC2)nc(NC2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H25N9OS2/c32-19-17(20-26-15-5-1-2-6-16(15)34-20)18(25-14-4-3-7-23-12-14)27-21(28-19)30-8-10-31(11-9-30)22-29-24-13-33-22/h1-2,5-6,13-14,23H,3-4,7-12H2,(H2,25,27,28,32)
InChIKeyXYIOTXFRMIBZDB-UHFFFAOYSA-N
XLogP2.39
TPSA114.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136504513
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)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136504511
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride
CID 136983940
2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 137031509
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one
CID 136508751
5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride
CID 136984136
5-(1,3-benzothiazol-2-yl)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136508750
5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;hydrochloride
CID 136984104
5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one;hydrochloride
CID 136984091
5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(4-methylpiperazin-1-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136983878
5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 137100638

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c(N2CCN(c3nncs3)CC2)nc(NC2CCCNC2)c1-c1nc2ccccc2s1.
What is the InChIKey of 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?
The InChIKey is XYIOTXFRMIBZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9OS2/c32-19-17(20-26-15-5-1-2-6-16(15)34-20)18(25-14-4-3-7-23-12-14)27-21(28-19)30-8-10-31(11-9-30)22-29-24-13-33-22/h1-2,5-6,13-14,23H,3-4,7-12H2,(H2,25,27,28,32).
What are the key properties of 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?
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 has a molecular weight of 495.64 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136983943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).