2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C18H30N4O3S2 — CID 67413197

IUPAC2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)CC(C)(C)CNC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C18H30N4O3S2/c1-18(2,12-21(3)4)11-19-9-13-5-6-15(23)22(13)7-8-26-17-20-14(10-27-17)16(24)25/h10,13,19H,5-9,11-12H2,1-4H3,(H,24,25)/t13-/m1/s1
InChIKeyZQIFHASHIQIQCQ-CYBMUJFWSA-N
MW414.60 g/mol
LogP2.10
Rot. Bonds11

About 2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67413197) has the molecular formula C18H30N4O3S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67413197
Molecular FormulaC18H30N4O3S2
Molecular Weight414.60 g/mol
Exact Mass414.18
IUPAC Name2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)CC(C)(C)CNC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C18H30N4O3S2/c1-18(2,12-21(3)4)11-19-9-13-5-6-15(23)22(13)7-8-26-17-20-14(10-27-17)16(24)25/h10,13,19H,5-9,11-12H2,1-4H3,(H,24,25)/t13-/m1/s1
InChIKeyZQIFHASHIQIQCQ-CYBMUJFWSA-N
XLogP2.10
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67413197) is 2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CN(C)CC(C)(C)CNC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZQIFHASHIQIQCQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H30N4O3S2/c1-18(2,12-21(3)4)11-19-9-13-5-6-15(23)22(13)7-8-26-17-20-14(10-27-17)16(24)25/h10,13,19H,5-9,11-12H2,1-4H3,(H,24,25)/t13-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 414.60 g/mol, XLogP of 2.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67413197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).