(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol

C18H24N4OS — CID 134707152

IUPAC(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2cnc(N3CCCC3)s2)C[C@H]1Cc1ccncc1
InChIInChI=1S/C18H24N4OS/c23-17-13-21(11-15(17)9-14-3-5-19-6-4-14)12-16-10-20-18(24-16)22-7-1-2-8-22/h3-6,10,15,17,23H,1-2,7-9,11-13H2/t15-,17-/m1/s1
InChIKeyZUCGWUPCIDVCNK-NVXWUHKLSA-N
MW344.48 g/mol
LogP2.17
Rot. Bonds5

About (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol

(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 134707152) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol
PubChem CID134707152
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2cnc(N3CCCC3)s2)C[C@H]1Cc1ccncc1
InChIInChI=1S/C18H24N4OS/c23-17-13-21(11-15(17)9-14-3-5-19-6-4-14)12-16-10-20-18(24-16)22-7-1-2-8-22/h3-6,10,15,17,23H,1-2,7-9,11-13H2/t15-,17-/m1/s1
InChIKeyZUCGWUPCIDVCNK-NVXWUHKLSA-N
XLogP2.17
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol (CID 134707152) is (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol is O[C@@H]1CN(Cc2cnc(N3CCCC3)s2)C[C@H]1Cc1ccncc1.
What is the InChIKey of (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol?
The InChIKey is ZUCGWUPCIDVCNK-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H24N4OS/c23-17-13-21(11-15(17)9-14-3-5-19-6-4-14)12-16-10-20-18(24-16)22-7-1-2-8-22/h3-6,10,15,17,23H,1-2,7-9,11-13H2/t15-,17-/m1/s1.
What are the key properties of (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol?
(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 344.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134707152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).