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

C14H20FN3O2S2 — CID 129340564

IUPAC(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide
SMILESO=C(NC[C@@H]1C[C@H](F)CN1Cc1nccs1)[C@]1(O)CCSC1
InChIInChI=1S/C14H20FN3O2S2/c15-10-5-11(18(7-10)8-12-16-2-4-22-12)6-17-13(19)14(20)1-3-21-9-14/h2,4,10-11,20H,1,3,5-9H2,(H,17,19)/t10-,11-,14-/m0/s1
InChIKeyQCIHVVYSSYYSIL-MJVIPROJSA-N
MW345.47 g/mol
LogP1.04
Rot. Bonds5

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

(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide (PubChem CID 129340564) has the molecular formula C14H20FN3O2S2 and a molecular weight of 345.47 g/mol. Its IUPAC name is (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide
PubChem CID129340564
Molecular FormulaC14H20FN3O2S2
Molecular Weight345.47 g/mol
Exact Mass345.10
IUPAC Name(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide
SMILESO=C(NC[C@@H]1C[C@H](F)CN1Cc1nccs1)[C@]1(O)CCSC1
InChIInChI=1S/C14H20FN3O2S2/c15-10-5-11(18(7-10)8-12-16-2-4-22-12)6-17-13(19)14(20)1-3-21-9-14/h2,4,10-11,20H,1,3,5-9H2,(H,17,19)/t10-,11-,14-/m0/s1
InChIKeyQCIHVVYSSYYSIL-MJVIPROJSA-N
XLogP1.04
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide
CID 128970728
1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
CID 129332659
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-pyridin-3-ylacetamide
CID 128991837
3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 167948421
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 128993650
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
CID 128973242
(2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine
CID 129338741
1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine
CID 128971470
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine
CID 154753737
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 128993556
1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine
CID 128974126
5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid
CID 122055535

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]-3-hydroxythiolane-3-carboxamide?
The IUPAC name of (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide (CID 129340564) is (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide is O=C(NC[C@@H]1C[C@H](F)CN1Cc1nccs1)[C@]1(O)CCSC1.
What is the InChIKey of (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide?
The InChIKey is QCIHVVYSSYYSIL-MJVIPROJSA-N. The full InChI is InChI=1S/C14H20FN3O2S2/c15-10-5-11(18(7-10)8-12-16-2-4-22-12)6-17-13(19)14(20)1-3-21-9-14/h2,4,10-11,20H,1,3,5-9H2,(H,17,19)/t10-,11-,14-/m0/s1.
What are the key properties of (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide?
(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-hydroxythiolane-3-carboxamide is sourced from PubChem (CID 129340564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).