4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

C13H19N3O3S — CID 63170483

IUPAC4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CN2CCC(N3CCOCC3)C2)cs1
InChIInChI=1S/C13H19N3O3S/c17-13(18)12-14-10(9-20-12)7-15-2-1-11(8-15)16-3-5-19-6-4-16/h9,11H,1-8H2,(H,17,18)
InChIKeyHOHAVYOYIPEDMT-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.75
Rot. Bonds4

About 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 63170483) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID63170483
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CN2CCC(N3CCOCC3)C2)cs1
InChIInChI=1S/C13H19N3O3S/c17-13(18)12-14-10(9-20-12)7-15-2-1-11(8-15)16-3-5-19-6-4-16/h9,11H,1-8H2,(H,17,18)
InChIKeyHOHAVYOYIPEDMT-UHFFFAOYSA-N
XLogP0.75
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 63170613
4-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 103535120
4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 64598386
4-(azetidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
CID 130547609
4-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 55033011
5-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 63170748
5-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]furan-2-carboxylic acid
CID 63170170
4-[(4-cyclopropylpiperazin-1-yl)methyl]-1,3-thiazole-2-carbohydrazide
CID 55212106
2,6-dibromo-4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]phenol
CID 107740337
4-[(2-methylmorpholin-4-yl)methyl]-1,3-thiazole-2-carbohydrazide
CID 63568492
N-ethyl-6-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]pyridin-2-amine
CID 79232023
2-chloro-4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]phenol
CID 82979175

Frequently Asked Questions

What is the IUPAC name of 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (CID 63170483) is 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CN2CCC(N3CCOCC3)C2)cs1.
What is the InChIKey of 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is HOHAVYOYIPEDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c17-13(18)12-14-10(9-20-12)7-15-2-1-11(8-15)16-3-5-19-6-4-16/h9,11H,1-8H2,(H,17,18).
What are the key properties of 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 63170483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).