pyrrolidin-1-yl-[(3S)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone

C19H30N4OS — CID 95558373

IUPACpyrrolidin-1-yl-[(3S)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(C2CCN(Cc3cscn3)CC2)C1)N1CCCC1
InChIInChI=1S/C19H30N4OS/c24-19(22-7-1-2-8-22)16-4-3-9-23(12-16)18-5-10-21(11-6-18)13-17-14-25-15-20-17/h14-16,18H,1-13H2/t16-/m0/s1
InChIKeyXMMQRAXOBNQGBQ-INIZCTEOSA-N
MW362.54 g/mol
LogP2.44
Rot. Bonds4

About pyrrolidin-1-yl-[(3S)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone

pyrrolidin-1-yl-[(3S)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone (PubChem CID 95558373) has the molecular formula C19H30N4OS and a molecular weight of 362.54 g/mol. Its IUPAC name is pyrrolidin-1-yl-[(3S)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[(3S)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
PubChem CID95558373
Molecular FormulaC19H30N4OS
Molecular Weight362.54 g/mol
Exact Mass362.21
IUPAC Namepyrrolidin-1-yl-[(3S)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(C2CCN(Cc3cscn3)CC2)C1)N1CCCC1
InChIInChI=1S/C19H30N4OS/c24-19(22-7-1-2-8-22)16-4-3-9-23(12-16)18-5-10-21(11-6-18)13-17-14-25-15-20-17/h14-16,18H,1-13H2/t16-/m0/s1
InChIKeyXMMQRAXOBNQGBQ-INIZCTEOSA-N
XLogP2.44
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95463607
pyrrolidin-1-yl-[(3R)-1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 95551648
azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
CID 45192001
azonan-1-yl-[(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96579465
azocan-1-yl-[1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 70776604
[(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95549340
azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid
CID 90483690
[(3S)-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95455770
[(3R)-1-[1-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95557907
piperidin-1-yl-[1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 56870645
azocan-1-yl-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96573815
[(3R)-1-[1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95557314

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[(3S)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[(3S)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone (CID 95558373) is pyrrolidin-1-yl-[(3S)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[(3S)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[(3S)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone is O=C([C@H]1CCCN(C2CCN(Cc3cscn3)CC2)C1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[(3S)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone?
The InChIKey is XMMQRAXOBNQGBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N4OS/c24-19(22-7-1-2-8-22)16-4-3-9-23(12-16)18-5-10-21(11-6-18)13-17-14-25-15-20-17/h14-16,18H,1-13H2/t16-/m0/s1.
What are the key properties of pyrrolidin-1-yl-[(3S)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone?
pyrrolidin-1-yl-[(3S)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone has a molecular weight of 362.54 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[(3S)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone is sourced from PubChem (CID 95558373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).