2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C17H20N4O3S2 — CID 67414362

IUPAC2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNCc2ccccn2)n1
InChIInChI=1S/C17H20N4O3S2/c22-15-5-4-13(10-18-9-12-3-1-2-6-19-12)21(15)7-8-25-17-20-14(11-26-17)16(23)24/h1-3,6,11,13,18H,4-5,7-10H2,(H,23,24)/t13-/m1/s1
InChIKeyKNZCRBNZHSEYJE-CYBMUJFWSA-N
MW392.51 g/mol
LogP2.11
Rot. Bonds9

About 2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67414362) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67414362
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Name2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNCc2ccccn2)n1
InChIInChI=1S/C17H20N4O3S2/c22-15-5-4-13(10-18-9-12-3-1-2-6-19-12)21(15)7-8-25-17-20-14(11-26-17)16(23)24/h1-3,6,11,13,18H,4-5,7-10H2,(H,23,24)/t13-/m1/s1
InChIKeyKNZCRBNZHSEYJE-CYBMUJFWSA-N
XLogP2.11
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287934
2-[2-[2-[(2-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287905
2-[2-[2-[(2,6-difluoroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287523
2-[2-[2-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287163
2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412331
2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67411045
2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287760
2-[2-[2-[(3-chloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287170
2-[2-[2-[(3,5-difluoroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287605
2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413199
2-[2-[(5R)-2-oxo-5-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412192
2-[2-[2-[(3-ethoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287965

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67414362) is 2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNCc2ccccn2)n1.
What is the InChIKey of 2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KNZCRBNZHSEYJE-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c22-15-5-4-13(10-18-9-12-3-1-2-6-19-12)21(15)7-8-25-17-20-14(11-26-17)16(23)24/h1-3,6,11,13,18H,4-5,7-10H2,(H,23,24)/t13-/m1/s1.
What are the key properties of 2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 392.51 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67414362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).