(2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol

C17H25N3OS — CID 95606777

IUPAC(2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
SMILESC[C@@H](O)CN1CCC(CNCc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H25N3OS/c1-13(21)12-20-8-6-14(7-9-20)10-18-11-17-19-15-4-2-3-5-16(15)22-17/h2-5,13-14,18,21H,6-12H2,1H3/t13-/m1/s1
InChIKeyKCQQHFIIGASNMP-CYBMUJFWSA-N
MW319.47 g/mol
LogP2.48
Rot. Bonds6

About (2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol

(2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol (PubChem CID 95606777) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is (2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
PubChem CID95606777
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name(2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
SMILESC[C@@H](O)CN1CCC(CNCc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H25N3OS/c1-13(21)12-20-8-6-14(7-9-20)10-18-11-17-19-15-4-2-3-5-16(15)22-17/h2-5,13-14,18,21H,6-12H2,1H3/t13-/m1/s1
InChIKeyKCQQHFIIGASNMP-CYBMUJFWSA-N
XLogP2.48
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol with MolForge

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Related Compounds

1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
(2S)-1-[4-[[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95274206
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 119122823
(2R)-1-[4-[[(2-methyl-3-pyridinyl)methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95274150
N-(1,3-benzothiazol-2-ylmethyl)-1-piperidin-3-ylmethanamine
CID 80553613
(2S)-1-[4-[[(2-ethoxyphenyl)methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95273065
N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methylcyclopentyl)methanamine
CID 107417972
N-(1,3-benzothiazol-2-ylmethyl)-1-ethylpiperidin-4-amine
CID 28665108
2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 43654900
2-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methylamino]methyl]-6-methylpyridin-3-ol
CID 95273059
N-(1,3-benzothiazol-2-ylmethyl)-1-(5-methyloxolan-2-yl)methanamine
CID 82834430

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol (CID 95606777) is (2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol is C[C@@H](O)CN1CCC(CNCc2nc3ccccc3s2)CC1.
What is the InChIKey of (2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol?
The InChIKey is KCQQHFIIGASNMP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-13(21)12-20-8-6-14(7-9-20)10-18-11-17-19-15-4-2-3-5-16(15)22-17/h2-5,13-14,18,21H,6-12H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol?
(2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol has a molecular weight of 319.47 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 95606777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).