[(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone

C14H20BrN3OS2 — CID 146294637

IUPAC[(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone
SMILESCSN[C@H]1CCN(C(=O)C2CCC2)[C@H]1Cc1csc(Br)n1
InChIInChI=1S/C14H20BrN3OS2/c1-20-17-11-5-6-18(13(19)9-3-2-4-9)12(11)7-10-8-21-14(15)16-10/h8-9,11-12,17H,2-7H2,1H3/t11-,12-/m0/s1
InChIKeyRJZHZUIVMBJKRX-RYUDHWBXSA-N
MW390.37 g/mol
LogP3.09
Rot. Bonds5

About [(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone

[(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone (PubChem CID 146294637) has the molecular formula C14H20BrN3OS2 and a molecular weight of 390.37 g/mol. Its IUPAC name is [(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone
PubChem CID146294637
Molecular FormulaC14H20BrN3OS2
Molecular Weight390.37 g/mol
Exact Mass389.02
IUPAC Name[(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone
SMILESCSN[C@H]1CCN(C(=O)C2CCC2)[C@H]1Cc1csc(Br)n1
InChIInChI=1S/C14H20BrN3OS2/c1-20-17-11-5-6-18(13(19)9-3-2-4-9)12(11)7-10-8-21-14(15)16-10/h8-9,11-12,17H,2-7H2,1H3/t11-,12-/m0/s1
InChIKeyRJZHZUIVMBJKRX-RYUDHWBXSA-N
XLogP3.09
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461961
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461982
tert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate
CID 137461325
[3-amino-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 137471114
N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137462102
cyclohexyl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 110714326
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-cyclobutylmethanone
CID 102786836
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
CID 119649633
[(3R,4R)-4-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]-cyclopropylmethanone
CID 97027015
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone
CID 55885505
[2-(aminomethyl)pyrrolidin-1-yl]-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
CID 119631993
cyclopropyl-[(3R)-3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95051901

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone?
The IUPAC name of [(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone (CID 146294637) is [(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone is CSN[C@H]1CCN(C(=O)C2CCC2)[C@H]1Cc1csc(Br)n1.
What is the InChIKey of [(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone?
The InChIKey is RJZHZUIVMBJKRX-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20BrN3OS2/c1-20-17-11-5-6-18(13(19)9-3-2-4-9)12(11)7-10-8-21-14(15)16-10/h8-9,11-12,17H,2-7H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone?
[(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone has a molecular weight of 390.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 146294637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).