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]methyl]urea

C23H27N7O3S — CID 50994060

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]methyl]urea
SMILESCC(C)C[C@H](NC(=O)NCc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C23H27N7O3S/c1-15(2)12-18(22(31)30(4)29(3)14-24)26-23(32)25-13-16-7-9-17(10-8-16)20-27-21(33-28-20)19-6-5-11-34-19/h5-11,15,18H,12-13H2,1-4H3,(H2,25,26,32)/t18-/m0/s1
InChIKeyMWBPTVRPPPPZPG-SFHVURJKSA-N
MW481.58 g/mol
LogP3.47
Rot. Bonds9

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]methyl]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]methyl]urea (PubChem CID 50994060) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 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]methyl]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]methyl]urea
PubChem CID50994060
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
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]methyl]urea
SMILESCC(C)C[C@H](NC(=O)NCc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C23H27N7O3S/c1-15(2)12-18(22(31)30(4)29(3)14-24)26-23(32)25-13-16-7-9-17(10-8-16)20-27-21(33-28-20)19-6-5-11-34-19/h5-11,15,18H,12-13H2,1-4H3,(H2,25,26,32)/t18-/m0/s1
InChIKeyMWBPTVRPPPPZPG-SFHVURJKSA-N
XLogP3.47
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.47
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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Related Compounds

N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
CID 50994142
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
CID 71550994
1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride
CID 120893284
N-[(4-methylphenyl)methyl]-2-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)imidazol-1-yl]acetamide
CID 53177978
[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 67310119
(3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 92746741
4-cyano-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 51096359
(2R)-2-[(6-methoxynaphthalen-2-yl)methylcarbamoylamino]-N,N,4-trimethylpentanamide
CID 51957419
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]propanamide
CID 50755689
3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11471260
4-[(propan-2-ylcarbamoylamino)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 9374254
N,4-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide
CID 55751216

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]methyl]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]methyl]urea (CID 50994060) 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]methyl]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]methyl]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]methyl]urea is CC(C)C[C@H](NC(=O)NCc1ccc(-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]methyl]urea?
The InChIKey is MWBPTVRPPPPZPG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-15(2)12-18(22(31)30(4)29(3)14-24)26-23(32)25-13-16-7-9-17(10-8-16)20-27-21(33-28-20)19-6-5-11-34-19/h5-11,15,18H,12-13H2,1-4H3,(H2,25,26,32)/t18-/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]methyl]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]methyl]urea has a molecular weight of 481.58 g/mol, XLogP of 3.47, 9 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]methyl]urea is sourced from PubChem (CID 50994060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).