N-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine

C16H29N3S — CID 83222111

IUPACN-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCCC1CCC(C)N1Cc1csc(CNCC(C)C)n1
InChIInChI=1S/C16H29N3S/c1-5-15-7-6-13(4)19(15)10-14-11-20-16(18-14)9-17-8-12(2)3/h11-13,15,17H,5-10H2,1-4H3
InChIKeyXWDBTJOOAIYHMQ-UHFFFAOYSA-N
MW295.50 g/mol
LogP3.65
Rot. Bonds7

About N-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine

N-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 83222111) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is N-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID83222111
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC NameN-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCCC1CCC(C)N1Cc1csc(CNCC(C)C)n1
InChIInChI=1S/C16H29N3S/c1-5-15-7-6-13(4)19(15)10-14-11-20-16(18-14)9-17-8-12(2)3/h11-13,15,17H,5-10H2,1-4H3
InChIKeyXWDBTJOOAIYHMQ-UHFFFAOYSA-N
XLogP3.65
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine (CID 83222111) is N-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine is CCC1CCC(C)N1Cc1csc(CNCC(C)C)n1.
What is the InChIKey of N-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is XWDBTJOOAIYHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-5-15-7-6-13(4)19(15)10-14-11-20-16(18-14)9-17-8-12(2)3/h11-13,15,17H,5-10H2,1-4H3.
What are the key properties of N-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine?
N-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 295.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 83222111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).