1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea

C22H25N7O3S — CID 50994138

IUPAC1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C22H25N7O3S/c1-14(2)12-17(21(30)29(4)28(3)13-23)25-22(31)24-16-9-7-15(8-10-16)19-26-20(32-27-19)18-6-5-11-33-18/h5-11,14,17H,12H2,1-4H3,(H2,24,25,31)/t17-/m0/s1
InChIKeyKFTMZNIURYIOKI-KRWDZBQOSA-N
MW467.56 g/mol
LogP3.79
Rot. Bonds8

About 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea

1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea (PubChem CID 50994138) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea
PubChem CID50994138
Molecular FormulaC22H25N7O3S
Molecular Weight467.56 g/mol
Exact Mass467.17
IUPAC Name1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C22H25N7O3S/c1-14(2)12-17(21(30)29(4)28(3)13-23)25-22(31)24-16-9-7-15(8-10-16)19-26-20(32-27-19)18-6-5-11-33-18/h5-11,14,17H,12H2,1-4H3,(H2,24,25,31)/t17-/m0/s1
InChIKeyKFTMZNIURYIOKI-KRWDZBQOSA-N
XLogP3.79
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea?
The IUPAC name of 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea (CID 50994138) is 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea?
The canonical SMILES for 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea is CC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N.
What is the InChIKey of 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea?
The InChIKey is KFTMZNIURYIOKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-14(2)12-17(21(30)29(4)28(3)13-23)25-22(31)24-16-9-7-15(8-10-16)19-26-20(32-27-19)18-6-5-11-33-18/h5-11,14,17H,12H2,1-4H3,(H2,24,25,31)/t17-/m0/s1.
What are the key properties of 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea?
1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea has a molecular weight of 467.56 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea is sourced from PubChem (CID 50994138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).