(3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol

C19H32N4OS — CID 56853466

IUPAC(3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2cnc(N3CCCC3)s2)CC[C@H]1N1CCCCCC1
InChIInChI=1S/C19H32N4OS/c24-18-15-21(12-7-17(18)22-8-3-1-2-4-9-22)14-16-13-20-19(25-16)23-10-5-6-11-23/h13,17-18,24H,1-12,14-15H2/t17-,18-/m1/s1
InChIKeyBSZYFXMOSYBIFJ-QZTJIDSGSA-N
MW364.56 g/mol
LogP2.55
Rot. Bonds4

About (3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol

(3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol (PubChem CID 56853466) has the molecular formula C19H32N4OS and a molecular weight of 364.56 g/mol. Its IUPAC name is (3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol
PubChem CID56853466
Molecular FormulaC19H32N4OS
Molecular Weight364.56 g/mol
Exact Mass364.23
IUPAC Name(3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2cnc(N3CCCC3)s2)CC[C@H]1N1CCCCCC1
InChIInChI=1S/C19H32N4OS/c24-18-15-21(12-7-17(18)22-8-3-1-2-4-9-22)14-16-13-20-19(25-16)23-10-5-6-11-23/h13,17-18,24H,1-12,14-15H2/t17-,18-/m1/s1
InChIKeyBSZYFXMOSYBIFJ-QZTJIDSGSA-N
XLogP2.55
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-4-phenyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol
CID 162625989
5-(piperidin-1-ylmethyl)-2-pyrrolidin-1-yl-1,3-thiazole
CID 118472763
5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole
CID 99936999
(3S,4R)-4-(hydroxymethyl)-1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol
CID 155496457
(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol
CID 134707152
[4-[[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97118512
(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol
CID 31015770
(3R,4R)-4-(azepan-1-yl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-ol
CID 46988813
[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-5-yl]methanol
CID 62753857
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methanol
CID 62753317
formic acid;5-[[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole
CID 171712121

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol (CID 56853466) is (3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol is O[C@@H]1CN(Cc2cnc(N3CCCC3)s2)CC[C@H]1N1CCCCCC1.
What is the InChIKey of (3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol?
The InChIKey is BSZYFXMOSYBIFJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H32N4OS/c24-18-15-21(12-7-17(18)22-8-3-1-2-4-9-22)14-16-13-20-19(25-16)23-10-5-6-11-23/h13,17-18,24H,1-12,14-15H2/t17-,18-/m1/s1.
What are the key properties of (3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol?
(3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol has a molecular weight of 364.56 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 56853466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).