(3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol

C20H24N6OS — CID 171359732

IUPAC(3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol
SMILESO[C@H]1CCCN(c2ccnc(N3CCN(c4nsc5ccccc45)CC3)n2)C1
InChIInChI=1S/C20H24N6OS/c27-15-4-3-9-26(14-15)18-7-8-21-20(22-18)25-12-10-24(11-13-25)19-16-5-1-2-6-17(16)28-23-19/h1-2,5-8,15,27H,3-4,9-14H2/t15-/m0/s1
InChIKeyCTCAVQFNDSQFRA-HNNXBMFYSA-N
MW396.52 g/mol
LogP2.37
Rot. Bonds3

About (3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol

(3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 171359732) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is (3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol
PubChem CID171359732
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name(3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol
SMILESO[C@H]1CCCN(c2ccnc(N3CCN(c4nsc5ccccc45)CC3)n2)C1
InChIInChI=1S/C20H24N6OS/c27-15-4-3-9-26(14-15)18-7-8-21-20(22-18)25-12-10-24(11-13-25)19-16-5-1-2-6-17(16)28-23-19/h1-2,5-8,15,27H,3-4,9-14H2/t15-/m0/s1
InChIKeyCTCAVQFNDSQFRA-HNNXBMFYSA-N
XLogP2.37
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol with MolForge

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Related Compounds

4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid
CID 135109084
1-(1,2-benzothiazol-3-yl)piperidin-4-ol
CID 66570294
1-[2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-3-ol
CID 72912997
(3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol
CID 95131017
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
(3R)-1-[2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 95128882
9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid
CID 135118225
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112898909
1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 50982280
1-[2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-4-yl]piperidin-3-ol
CID 56746549
4-(4-chlorophenyl)-1-[4-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-ol
CID 95128012
2-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]-N-phenylacetamide
CID 95124915

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol (CID 171359732) is (3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol is O[C@H]1CCCN(c2ccnc(N3CCN(c4nsc5ccccc45)CC3)n2)C1.
What is the InChIKey of (3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is CTCAVQFNDSQFRA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N6OS/c27-15-4-3-9-26(14-15)18-7-8-21-20(22-18)25-12-10-24(11-13-25)19-16-5-1-2-6-17(16)28-23-19/h1-2,5-8,15,27H,3-4,9-14H2/t15-/m0/s1.
What are the key properties of (3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol?
(3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 396.52 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 171359732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).