(S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol

C17H20N4OS — CID 125135401

IUPAC(S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1[C@@H](O)[C@H]1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C17H20N4OS/c1-20-10-8-18-16(20)15(22)12-5-4-9-21(11-12)17-19-13-6-2-3-7-14(13)23-17/h2-3,6-8,10,12,15,22H,4-5,9,11H2,1H3/t12-,15-/m0/s1
InChIKeyCCQUWHAILQSADG-WFASDCNBSA-N
MW328.44 g/mol
LogP2.98
Rot. Bonds3

About (S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol

(S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol (PubChem CID 125135401) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is (S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol.

Molecular Properties

Compound Name(S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
PubChem CID125135401
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name(S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1[C@@H](O)[C@H]1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C17H20N4OS/c1-20-10-8-18-16(20)15(22)12-5-4-9-21(11-12)17-19-13-6-2-3-7-14(13)23-17/h2-3,6-8,10,12,15,22H,4-5,9,11H2,1H3/t12-,15-/m0/s1
InChIKeyCCQUWHAILQSADG-WFASDCNBSA-N
XLogP2.98
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-[(3S)-1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 124739600
1-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]ethanol
CID 133397784
(1-methylimidazol-2-yl)-(1-pyridin-2-ylpiperidin-3-yl)methanol
CID 133384569
[1-(3-ethyl-2-methylquinolin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 133438479
(1-methylimidazol-2-yl)-[1-(5-methylquinazolin-4-yl)piperidin-3-yl]methanol
CID 133384624
2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole
CID 97187298
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide
CID 56896130
(1-methylimidazol-2-yl)-[1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 133384388
[1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 133384627
5-acetyl-N-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 26320561
[1-(2,6-ditert-butylpyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 133384520
5-acetyl-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 45228990

Frequently Asked Questions

What is the IUPAC name of (S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol?
The IUPAC name of (S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol (CID 125135401) is (S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol.
What is the SMILES notation for (S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol?
The canonical SMILES for (S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol is Cn1ccnc1[C@@H](O)[C@H]1CCCN(c2nc3ccccc3s2)C1.
What is the InChIKey of (S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol?
The InChIKey is CCQUWHAILQSADG-WFASDCNBSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-20-10-8-18-16(20)15(22)12-5-4-9-21(11-12)17-19-13-6-2-3-7-14(13)23-17/h2-3,6-8,10,12,15,22H,4-5,9,11H2,1H3/t12-,15-/m0/s1.
What are the key properties of (S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol?
(S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol has a molecular weight of 328.44 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 125135401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).