2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C18H24N4OS — CID 120771636

IUPAC2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC1(CN)CCN(Cc2csc(CC(=O)Nc3ccccc3)n2)C1
InChIInChI=1S/C18H24N4OS/c1-18(12-19)7-8-22(13-18)10-15-11-24-17(21-15)9-16(23)20-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13,19H2,1H3,(H,20,23)
InChIKeyRVCUXUIHNBEZDV-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.49
Rot. Bonds6

About 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide

2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 120771636) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID120771636
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC1(CN)CCN(Cc2csc(CC(=O)Nc3ccccc3)n2)C1
InChIInChI=1S/C18H24N4OS/c1-18(12-19)7-8-22(13-18)10-15-11-24-17(21-15)9-16(23)20-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13,19H2,1H3,(H,20,23)
InChIKeyRVCUXUIHNBEZDV-UHFFFAOYSA-N
XLogP2.49
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 120771636) is 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC1(CN)CCN(Cc2csc(CC(=O)Nc3ccccc3)n2)C1.
What is the InChIKey of 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is RVCUXUIHNBEZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-18(12-19)7-8-22(13-18)10-15-11-24-17(21-15)9-16(23)20-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13,19H2,1H3,(H,20,23).
What are the key properties of 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 344.48 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 120771636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).