(3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

C23H28N6O2S2 — CID 154653646

IUPAC(3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCCC(O)C5)cc4s3)C2)nc1
InChIInChI=1S/C23H28N6O2S2/c1-32-18-11-24-22(25-12-18)26-15-5-6-16(10-15)27-23-28-19-7-4-14(9-20(19)33-23)21(31)29-8-2-3-17(30)13-29/h4,7,9,11-12,15-17,30H,2-3,5-6,8,10,13H2,1H3,(H,27,28)(H,24,25,26)/t15-,16-,17?/m0/s1
InChIKeyIBGAMLYJOMSZHT-PYNWJHIZSA-N
MW484.65 g/mol
LogP3.85
Rot. Bonds6

About (3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

(3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653646) has the molecular formula C23H28N6O2S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is (3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name(3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653646
Molecular FormulaC23H28N6O2S2
Molecular Weight484.65 g/mol
Exact Mass484.17
IUPAC Name(3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCCC(O)C5)cc4s3)C2)nc1
InChIInChI=1S/C23H28N6O2S2/c1-32-18-11-24-22(25-12-18)26-15-5-6-16(10-15)27-23-28-19-7-4-14(9-20(19)33-23)21(31)29-8-2-3-17(30)13-29/h4,7,9,11-12,15-17,30H,2-3,5-6,8,10,13H2,1H3,(H,27,28)(H,24,25,26)/t15-,16-,17?/m0/s1
InChIKeyIBGAMLYJOMSZHT-PYNWJHIZSA-N
XLogP3.85
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of (3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653646) is (3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for (3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for (3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCCC(O)C5)cc4s3)C2)nc1.
What is the InChIKey of (3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is IBGAMLYJOMSZHT-PYNWJHIZSA-N. The full InChI is InChI=1S/C23H28N6O2S2/c1-32-18-11-24-22(25-12-18)26-15-5-6-16(10-15)27-23-28-19-7-4-14(9-20(19)33-23)21(31)29-8-2-3-17(30)13-29/h4,7,9,11-12,15-17,30H,2-3,5-6,8,10,13H2,1H3,(H,27,28)(H,24,25,26)/t15-,16-,17?/m0/s1.
What are the key properties of (3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
(3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 484.65 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).