[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone

C17H20ClN3O2S — CID 124611791

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C17H20ClN3O2S/c1-11-16(17(22)21-7-6-12(8-19)9-21)24-15(20-11)10-23-14-4-2-13(18)3-5-14/h2-5,12H,6-10,19H2,1H3/t12-/m0/s1
InChIKeyKZXCRNBLAFCOKX-LBPRGKRZSA-N
MW365.89 g/mol
LogP3.10
Rot. Bonds5

About [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 124611791) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID124611791
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C17H20ClN3O2S/c1-11-16(17(22)21-7-6-12(8-19)9-21)24-15(20-11)10-23-14-4-2-13(18)3-5-14/h2-5,12H,6-10,19H2,1H3/t12-/m0/s1
InChIKeyKZXCRNBLAFCOKX-LBPRGKRZSA-N
XLogP3.10
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 119412136
(3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 119482930
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491819
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-(2-methylmorpholin-4-yl)methanone
CID 51293285
[4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46440776
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651029
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119651028
[4-methyl-2-[(6-methyl-3-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 110341792
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide
CID 55652172
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-(2,3-dihydroindol-1-yl)methanone
CID 167990660
(3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
CID 125119514

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone (CID 124611791) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone is Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CC[C@@H](CN)C1.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is KZXCRNBLAFCOKX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-11-16(17(22)21-7-6-12(8-19)9-21)24-15(20-11)10-23-14-4-2-13(18)3-5-14/h2-5,12H,6-10,19H2,1H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 365.89 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 124611791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).