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

C16H24FN3O2S — CID 129343450

IUPAC(3S)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]oxane-3-carboxamide
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)[C@H]2CCCOC2)cs1
InChIInChI=1S/C16H24FN3O2S/c1-11-19-14(10-23-11)8-20-7-13(17)5-15(20)6-18-16(21)12-3-2-4-22-9-12/h10,12-13,15H,2-9H2,1H3,(H,18,21)/t12-,13-,15-/m0/s1
InChIKeyWTUKTGXWSAHQBN-YDHLFZDLSA-N
MW341.45 g/mol
LogP1.91
Rot. Bonds5

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

(3S)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]oxane-3-carboxamide (PubChem CID 129343450) has the molecular formula C16H24FN3O2S and a molecular weight of 341.45 g/mol. Its IUPAC name is (3S)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]oxane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]oxane-3-carboxamide
PubChem CID129343450
Molecular FormulaC16H24FN3O2S
Molecular Weight341.45 g/mol
Exact Mass341.16
IUPAC Name(3S)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]oxane-3-carboxamide
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)[C@H]2CCCOC2)cs1
InChIInChI=1S/C16H24FN3O2S/c1-11-19-14(10-23-11)8-20-7-13(17)5-15(20)6-18-16(21)12-3-2-4-22-9-12/h10,12-13,15H,2-9H2,1H3,(H,18,21)/t12-,13-,15-/m0/s1
InChIKeyWTUKTGXWSAHQBN-YDHLFZDLSA-N
XLogP1.91
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(methoxymethyl)-N-[rel-(3R,4S)-4-propyl-1-(1,3-thiazol-4-ylmethyl)-3-pyrrolidinyl]cyclobutanecarboxamide hydrochloride
CID 72857934
N-{(3R*,4S*)-4-isopropyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide
CID 72863366
N-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-N-methyloxane-3-carboxamide
CID 71994257
N-[rel-(3R,4S)-4-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-2-methyl-1,3-thiazole-4-carboxamide hydrochloride
CID 72880854
N-{rel-(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propyl-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide hydrochloride
CID 72926564
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(3R)-oxolan-3-yl]acetamide
CID 164635787
(2S)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(oxan-4-yl)propanamide
CID 164635958
2-(oxan-4-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]acetamide
CID 71985925
2-(oxan-4-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]acetamide
CID 97586184
2-(oxan-4-yl)-N-[(1R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]acetamide
CID 97586185
(2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide
CID 99697371
(2R)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide
CID 99697372

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]oxane-3-carboxamide?
The IUPAC name of (3S)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]oxane-3-carboxamide (CID 129343450) is (3S)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]oxane-3-carboxamide.
What is the SMILES notation for (3S)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]oxane-3-carboxamide?
The canonical SMILES for (3S)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]oxane-3-carboxamide is Cc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)[C@H]2CCCOC2)cs1.
What is the InChIKey of (3S)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]oxane-3-carboxamide?
The InChIKey is WTUKTGXWSAHQBN-YDHLFZDLSA-N. The full InChI is InChI=1S/C16H24FN3O2S/c1-11-19-14(10-23-11)8-20-7-13(17)5-15(20)6-18-16(21)12-3-2-4-22-9-12/h10,12-13,15H,2-9H2,1H3,(H,18,21)/t12-,13-,15-/m0/s1.
What are the key properties of (3S)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]oxane-3-carboxamide?
(3S)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]oxane-3-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]oxane-3-carboxamide is sourced from PubChem (CID 129343450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).