[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone

C16H20N4O2S — CID 95714293

IUPAC[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
SMILESCN(C)C[C@]1(O)CCN(C(=O)c2csc(-c3cccnc3)n2)C1
InChIInChI=1S/C16H20N4O2S/c1-19(2)10-16(22)5-7-20(11-16)15(21)13-9-23-14(18-13)12-4-3-6-17-8-12/h3-4,6,8-9,22H,5,7,10-11H2,1-2H3/t16-/m1/s1
InChIKeyMJYJEHMEGPVBAN-MRXNPFEDSA-N
MW332.43 g/mol
LogP1.34
Rot. Bonds4

About [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone

[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone (PubChem CID 95714293) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
PubChem CID95714293
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
SMILESCN(C)C[C@]1(O)CCN(C(=O)c2csc(-c3cccnc3)n2)C1
InChIInChI=1S/C16H20N4O2S/c1-19(2)10-16(22)5-7-20(11-16)15(21)13-9-23-14(18-13)12-4-3-6-17-8-12/h3-4,6,8-9,22H,5,7,10-11H2,1-2H3/t16-/m1/s1
InChIKeyMJYJEHMEGPVBAN-MRXNPFEDSA-N
XLogP1.34
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 23467920
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1-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 22888692
bis(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
CID 175265157
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 120819742
ethyl 4-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]piperidine-1-carboxylate
CID 3520150
N-propan-2-yl-2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carboxamide
CID 3793078
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 95722292
propyl 2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carboxylate
CID 3570099
1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one
CID 4999828
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
CID 56882248
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone
CID 125003277

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone (CID 95714293) is [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone is CN(C)C[C@]1(O)CCN(C(=O)c2csc(-c3cccnc3)n2)C1.
What is the InChIKey of [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is MJYJEHMEGPVBAN-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-19(2)10-16(22)5-7-20(11-16)15(21)13-9-23-14(18-13)12-4-3-6-17-8-12/h3-4,6,8-9,22H,5,7,10-11H2,1-2H3/t16-/m1/s1.
What are the key properties of [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone?
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 332.43 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 95714293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).