(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide

C15H22FN3O2S — CID 129343419

IUPAC(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide
SMILESO=C(NC[C@@H]1C[C@H](F)CN1Cc1nccs1)[C@@H]1CCCOC1
InChIInChI=1S/C15H22FN3O2S/c16-12-6-13(19(8-12)9-14-17-3-5-22-14)7-18-15(20)11-2-1-4-21-10-11/h3,5,11-13H,1-2,4,6-10H2,(H,18,20)/t11-,12+,13+/m1/s1
InChIKeyWSGFAVJKPDOOCK-AGIUHOORSA-N
MW327.43 g/mol
LogP1.60
Rot. Bonds5

About (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide

(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide (PubChem CID 129343419) has the molecular formula C15H22FN3O2S and a molecular weight of 327.43 g/mol. Its IUPAC name is (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide
PubChem CID129343419
Molecular FormulaC15H22FN3O2S
Molecular Weight327.43 g/mol
Exact Mass327.14
IUPAC Name(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide
SMILESO=C(NC[C@@H]1C[C@H](F)CN1Cc1nccs1)[C@@H]1CCCOC1
InChIInChI=1S/C15H22FN3O2S/c16-12-6-13(19(8-12)9-14-17-3-5-22-14)7-18-15(20)11-2-1-4-21-10-11/h3,5,11-13H,1-2,4,6-10H2,(H,18,20)/t11-,12+,13+/m1/s1
InChIKeyWSGFAVJKPDOOCK-AGIUHOORSA-N
XLogP1.60
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(oxan-4-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 164635377
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide
CID 128974904
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide
CID 128987759
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 128991190
(3S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide
CID 129336427
(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide
CID 129336428
(3S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide
CID 129343420
(3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 134689117
3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 145608272
N-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide
CID 170446479
(4S)-N-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 97375261
(4R)-N-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 97375262

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide?
The IUPAC name of (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide (CID 129343419) is (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide.
What is the SMILES notation for (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide?
The canonical SMILES for (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide is O=C(NC[C@@H]1C[C@H](F)CN1Cc1nccs1)[C@@H]1CCCOC1.
What is the InChIKey of (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide?
The InChIKey is WSGFAVJKPDOOCK-AGIUHOORSA-N. The full InChI is InChI=1S/C15H22FN3O2S/c16-12-6-13(19(8-12)9-14-17-3-5-22-14)7-18-15(20)11-2-1-4-21-10-11/h3,5,11-13H,1-2,4,6-10H2,(H,18,20)/t11-,12+,13+/m1/s1.
What are the key properties of (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide?
(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide is sourced from PubChem (CID 129343419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).