2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide

C18H26N4OS — CID 120773039

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide
SMILESCC(C(=O)N(C)Cc1nc2ccccc2s1)N1CCC(C)(CN)C1
InChIInChI=1S/C18H26N4OS/c1-13(22-9-8-18(2,11-19)12-22)17(23)21(3)10-16-20-14-6-4-5-7-15(14)24-16/h4-7,13H,8-12,19H2,1-3H3
InChIKeyKSGUOQYQQGWXHG-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.31
Rot. Bonds5

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide (PubChem CID 120773039) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide
PubChem CID120773039
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide
SMILESCC(C(=O)N(C)Cc1nc2ccccc2s1)N1CCC(C)(CN)C1
InChIInChI=1S/C18H26N4OS/c1-13(22-9-8-18(2,11-19)12-22)17(23)21(3)10-16-20-14-6-4-5-7-15(14)24-16/h4-7,13H,8-12,19H2,1-3H3
InChIKeyKSGUOQYQQGWXHG-UHFFFAOYSA-N
XLogP2.31
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropane-1-carboxamide
CID 115452760
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-phenylpropanamide
CID 119835324
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 120808073
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone
CID 120807635
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide
CID 124814028
2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylhexanamide
CID 60937392
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide
CID 9356997
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 9393101
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 9393094
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-benzhydrylpropanamide
CID 120772324
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide (CID 120773039) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide is CC(C(=O)N(C)Cc1nc2ccccc2s1)N1CCC(C)(CN)C1.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide?
The InChIKey is KSGUOQYQQGWXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-13(22-9-8-18(2,11-19)12-22)17(23)21(3)10-16-20-14-6-4-5-7-15(14)24-16/h4-7,13H,8-12,19H2,1-3H3.
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide has a molecular weight of 346.50 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide is sourced from PubChem (CID 120773039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).