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

C19H25N7O3 — CID 50994137

IUPAC1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
SMILESCc1nc(-c2ccc(NC(=O)N[C@@H](CC(C)C)C(=O)N(C)N(C)C#N)cc2)no1
InChIInChI=1S/C19H25N7O3/c1-12(2)10-16(18(27)26(5)25(4)11-20)23-19(28)22-15-8-6-14(7-9-15)17-21-13(3)29-24-17/h6-9,12,16H,10H2,1-5H3,(H2,22,23,28)/t16-/m0/s1
InChIKeyARWSHTCIMVGBCQ-INIZCTEOSA-N
MW399.46 g/mol
LogP2.37
Rot. Bonds7

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

1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea (PubChem CID 50994137) has the molecular formula C19H25N7O3 and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-methyl-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-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
PubChem CID50994137
Molecular FormulaC19H25N7O3
Molecular Weight399.46 g/mol
Exact Mass399.20
IUPAC Name1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
SMILESCc1nc(-c2ccc(NC(=O)N[C@@H](CC(C)C)C(=O)N(C)N(C)C#N)cc2)no1
InChIInChI=1S/C19H25N7O3/c1-12(2)10-16(18(27)26(5)25(4)11-20)23-19(28)22-15-8-6-14(7-9-15)17-21-13(3)29-24-17/h6-9,12,16H,10H2,1-5H3,(H2,22,23,28)/t16-/m0/s1
InChIKeyARWSHTCIMVGBCQ-INIZCTEOSA-N
XLogP2.37
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]urea
CID 50994059
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
CID 22493359
N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-phenylamine
CID 752359
N-(4-fluorophenyl)-N'-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}urea
CID 6459544
2-(4-methylanilino)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
CID 71662944
N-[4-[5-[(3-methylbutylamino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57510345
US11066396, Example 345
CID 132257937
US11066396, Example 109
CID 132258464
US11066396, Example 39
CID 132258747
US11066396, Example 112
CID 132258788
US11066396, Example 111
CID 132258958
US11066396, Example 110
CID 132259605

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-methyl-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-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea (CID 50994137) is 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-methyl-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-methyl-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-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea is Cc1nc(-c2ccc(NC(=O)N[C@@H](CC(C)C)C(=O)N(C)N(C)C#N)cc2)no1.
What is the InChIKey of 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea?
The InChIKey is ARWSHTCIMVGBCQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N7O3/c1-12(2)10-16(18(27)26(5)25(4)11-20)23-19(28)22-15-8-6-14(7-9-15)17-21-13(3)29-24-17/h6-9,12,16H,10H2,1-5H3,(H2,22,23,28)/t16-/m0/s1.
What are the key properties of 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea?
1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea has a molecular weight of 399.46 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea is sourced from PubChem (CID 50994137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).