1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide

About 1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide

1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide (PubChem CID 162747695) has the molecular formula C28H48N4O3S and a molecular weight of 520.78 g/mol. Its IUPAC name is 1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide.

Molecular Properties

Compound Name	1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
PubChem CID	162747695
Molecular Formula	C28H48N4O3S
Molecular Weight	520.78 g/mol
Exact Mass	520.34
IUPAC Name	1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
SMILES	CC1CCCN1C.CCNC(C=O)C(C)(C)C.CO.Cc1ncsc1-c1ccc(C(C)NC=O)cc1
InChI	InChI=1S/C13H14N2OS.C8H17NO.C6H13N.CH4O/c1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;1-5-9-7(6-10)8(2,3)4;1-6-4-3-5-7(6)2;1-2/h3-9H,1-2H3,(H,14,16);6-7,9H,5H2,1-4H3;6H,3-5H2,1-2H3;2H,1H3
InChIKey	XFDRPWCHQMIYSS-UHFFFAOYSA-N
XLogP	4.84
TPSA	94.56 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.78
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

The IUPAC name of 1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide (CID 162747695) is 1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide.

What is the SMILES notation for 1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

The canonical SMILES for 1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide is CC1CCCN1C.CCNC(C=O)C(C)(C)C.CO.Cc1ncsc1-c1ccc(C(C)NC=O)cc1.

What is the InChIKey of 1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

The InChIKey is XFDRPWCHQMIYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS.C8H17NO.C6H13N.CH4O/c1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;1-5-9-7(6-10)8(2,3)4;1-6-4-3-5-7(6)2;1-2/h3-9H,1-2H3,(H,14,16);6-7,9H,5H2,1-4H3;6H,3-5H2,1-2H3;2H,1H3.

What are the key properties of 1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide has a molecular weight of 520.78 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide is sourced from PubChem (CID 162747695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).