(2S,4S)-4-amino-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide

C13H20N4O2S — CID 56705783

IUPAC(2S,4S)-4-amino-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)Cc1sc(C)nc1C
InChIInChI=1S/C13H20N4O2S/c1-7-11(20-8(2)16-7)5-12(18)17-6-9(14)4-10(17)13(19)15-3/h9-10H,4-6,14H2,1-3H3,(H,15,19)/t9-,10-/m0/s1
InChIKeyZSOWIQURUUHRLM-UWVGGRQHSA-N
MW296.40 g/mol
LogP-0.02
Rot. Bonds3

About (2S,4S)-4-amino-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56705783) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56705783
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name(2S,4S)-4-amino-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)Cc1sc(C)nc1C
InChIInChI=1S/C13H20N4O2S/c1-7-11(20-8(2)16-7)5-12(18)17-6-9(14)4-10(17)13(19)15-3/h9-10H,4-6,14H2,1-3H3,(H,15,19)/t9-,10-/m0/s1
InChIKeyZSOWIQURUUHRLM-UWVGGRQHSA-N
XLogP-0.02
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide (CID 56705783) is (2S,4S)-4-amino-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)Cc1sc(C)nc1C.
What is the InChIKey of (2S,4S)-4-amino-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is ZSOWIQURUUHRLM-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-7-11(20-8(2)16-7)5-12(18)17-6-9(14)4-10(17)13(19)15-3/h9-10H,4-6,14H2,1-3H3,(H,15,19)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-amino-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 296.40 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56705783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).