1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one

C18H25N3OS — CID 120808073

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
SMILESCC1(CN)CCN(C(=O)CCCCc2nc3ccccc3s2)C1
InChIInChI=1S/C18H25N3OS/c1-18(12-19)10-11-21(13-18)17(22)9-5-4-8-16-20-14-6-2-3-7-15(14)23-16/h2-3,6-7H,4-5,8-13,19H2,1H3
InChIKeyWVCQHQMIIOLTLN-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.21
Rot. Bonds6

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one (PubChem CID 120808073) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
PubChem CID120808073
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
SMILESCC1(CN)CCN(C(=O)CCCCc2nc3ccccc3s2)C1
InChIInChI=1S/C18H25N3OS/c1-18(12-19)10-11-21(13-18)17(22)9-5-4-8-16-20-14-6-2-3-7-15(14)23-16/h2-3,6-7H,4-5,8-13,19H2,1H3
InChIKeyWVCQHQMIIOLTLN-UHFFFAOYSA-N
XLogP3.21
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone
CID 120807635
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250889
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride
CID 120817295
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one
CID 119487769
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 120807749
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
5-(1,3-benzothiazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 34441872

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one (CID 120808073) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one is CC1(CN)CCN(C(=O)CCCCc2nc3ccccc3s2)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one?
The InChIKey is WVCQHQMIIOLTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-18(12-19)10-11-21(13-18)17(22)9-5-4-8-16-20-14-6-2-3-7-15(14)23-16/h2-3,6-7H,4-5,8-13,19H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one has a molecular weight of 331.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one is sourced from PubChem (CID 120808073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).