(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide

C16H21N5O2S — CID 129329064

IUPAC(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide
SMILESCN(C)c1ncccc1O[C@H]1CCN(C(=O)NCc2cscn2)C1
InChIInChI=1S/C16H21N5O2S/c1-20(2)15-14(4-3-6-17-15)23-13-5-7-21(9-13)16(22)18-8-12-10-24-11-19-12/h3-4,6,10-11,13H,5,7-9H2,1-2H3,(H,18,22)/t13-/m0/s1
InChIKeyDEHBAYIEYYRFFA-ZDUSSCGKSA-N
MW347.44 g/mol
LogP1.97
Rot. Bonds5

About (3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide

(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 129329064) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is (3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID129329064
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide
SMILESCN(C)c1ncccc1O[C@H]1CCN(C(=O)NCc2cscn2)C1
InChIInChI=1S/C16H21N5O2S/c1-20(2)15-14(4-3-6-17-15)23-13-5-7-21(9-13)16(22)18-8-12-10-24-11-19-12/h3-4,6,10-11,13H,5,7-9H2,1-2H3,(H,18,22)/t13-/m0/s1
InChIKeyDEHBAYIEYYRFFA-ZDUSSCGKSA-N
XLogP1.97
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-pyridin-2-ylpyrrolidine-1-carboxamide
CID 129477549
1-[2-[(3R)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea
CID 129475491
2-[3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-N-methyl-2-oxoethanesulfonamide
CID 128967651
[(3R)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 129475193
[(3R)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 129475975
(3R)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 129335915
(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 129335916
[3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 128968786
(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(3-methyltriazol-4-yl)pyrrolidine-1-carboxamide
CID 100766883
1-[(3R)-3-[(3R)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 129340088
1-[3-[3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 128965218
3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(5-methyl-3-pyridinyl)pyrrolidine-1-carboxamide
CID 128993059

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide (CID 129329064) is (3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide is CN(C)c1ncccc1O[C@H]1CCN(C(=O)NCc2cscn2)C1.
What is the InChIKey of (3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is DEHBAYIEYYRFFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-20(2)15-14(4-3-6-17-15)23-13-5-7-21(9-13)16(22)18-8-12-10-24-11-19-12/h3-4,6,10-11,13H,5,7-9H2,1-2H3,(H,18,22)/t13-/m0/s1.
What are the key properties of (3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide?
(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 129329064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).