S-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate

C14H22N4O2S2 — CID 139980939

IUPACS-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(c2nc(C(=O)N[C@H](CN)C(C)C)cs2)C1
InChIInChI=1S/C14H22N4O2S2/c1-8(2)11(4-15)16-13(20)12-7-21-14(17-12)18-5-10(6-18)22-9(3)19/h7-8,10-11H,4-6,15H2,1-3H3,(H,16,20)/t11-/m1/s1
InChIKeyMJDRCIOMQGAZLA-LLVKDONJSA-N
MW342.49 g/mol
LogP1.32
Rot. Bonds6

About S-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate

S-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate (PubChem CID 139980939) has the molecular formula C14H22N4O2S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is S-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
PubChem CID139980939
Molecular FormulaC14H22N4O2S2
Molecular Weight342.49 g/mol
Exact Mass342.12
IUPAC NameS-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(c2nc(C(=O)N[C@H](CN)C(C)C)cs2)C1
InChIInChI=1S/C14H22N4O2S2/c1-8(2)11(4-15)16-13(20)12-7-21-14(17-12)18-5-10(6-18)22-9(3)19/h7-8,10-11H,4-6,15H2,1-3H3,(H,16,20)/t11-/m1/s1
InChIKeyMJDRCIOMQGAZLA-LLVKDONJSA-N
XLogP1.32
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 23598381
S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 58595199
S-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 23598369
2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 139980898
[(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 139980927
S-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 22242959
S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate
CID 22242732
N-(1-amino-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 65193010
2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carbohydrazide
CID 67450642
N-(1-hydroxy-4-methylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide
CID 103750834
S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 87884674
2-(2-aminoethyl)-N-(2-methylpentan-3-yl)-1,3-thiazole-4-carboxamide
CID 66389532

Frequently Asked Questions

What is the IUPAC name of S-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate (CID 139980939) is S-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate is CC(=O)SC1CN(c2nc(C(=O)N[C@H](CN)C(C)C)cs2)C1.
What is the InChIKey of S-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The InChIKey is MJDRCIOMQGAZLA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H22N4O2S2/c1-8(2)11(4-15)16-13(20)12-7-21-14(17-12)18-5-10(6-18)22-9(3)19/h7-8,10-11H,4-6,15H2,1-3H3,(H,16,20)/t11-/m1/s1.
What are the key properties of S-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
S-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate has a molecular weight of 342.49 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate is sourced from PubChem (CID 139980939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).