N-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide

C15H20N4O2S2 — CID 97384361

IUPACN-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCN(Cc2nccs2)[C@H]1Cc1ccncc1
InChIInChI=1S/C15H20N4O2S2/c1-23(20,21)18-13-4-8-19(11-15-17-7-9-22-15)14(13)10-12-2-5-16-6-3-12/h2-3,5-7,9,13-14,18H,4,8,10-11H2,1H3/t13-,14+/m1/s1
InChIKeyYFTQZQXFKZRRFC-KGLIPLIRSA-N
MW352.49 g/mol
LogP1.27
Rot. Bonds6

About N-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide

N-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 97384361) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is N-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID97384361
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC NameN-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCN(Cc2nccs2)[C@H]1Cc1ccncc1
InChIInChI=1S/C15H20N4O2S2/c1-23(20,21)18-13-4-8-19(11-15-17-7-9-22-15)14(13)10-12-2-5-16-6-3-12/h2-3,5-7,9,13-14,18H,4,8,10-11H2,1H3/t13-,14+/m1/s1
InChIKeyYFTQZQXFKZRRFC-KGLIPLIRSA-N
XLogP1.27
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-ol
CID 97408592
N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 97384327
N-[(2S,3R)-1-(cyclopropanecarbonyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 97392150
N-[(2S,3R)-1-(furan-2-carbonyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 97471100
2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole
CID 97459042
4-[[(2S,3R)-3-methoxy-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
CID 97470361
N-[3-[(4-phenylcyclohexyl)oxymethyl]-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanesulfonamide
CID 167125966
N-[(4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanesulfonamide
CID 164799394
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide
CID 130310216
N-[2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropyl)pyrrolidin-3-yl]methanesulfonamide
CID 154968087
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide
CID 155780574
methyl (2R,3R)-3-(methanesulfonamido)-2-[(3-pyridin-4-ylphenyl)methyl]piperidine-1-carboxylate
CID 137461805

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide (CID 97384361) is N-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CCN(Cc2nccs2)[C@H]1Cc1ccncc1.
What is the InChIKey of N-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is YFTQZQXFKZRRFC-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-23(20,21)18-13-4-8-19(11-15-17-7-9-22-15)14(13)10-12-2-5-16-6-3-12/h2-3,5-7,9,13-14,18H,4,8,10-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of N-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 352.49 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 97384361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).