1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea

C25H27N7O4 — CID 10254969

IUPAC1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea
SMILESCOc1cc(NC(=O)Nc2cccc(C/N=C(\NC#N)NC[C@@H]3CCCO3)c2)ccc1-c1cnco1
InChIInChI=1S/C25H27N7O4/c1-34-22-11-19(7-8-21(22)23-14-27-16-36-23)32-25(33)31-18-5-2-4-17(10-18)12-28-24(30-15-26)29-13-20-6-3-9-35-20/h2,4-5,7-8,10-11,14,16,20H,3,6,9,12-13H2,1H3,(H2,28,29,30)(H2,31,32,33)/t20-/m0/s1
InChIKeyGPALSZPBAYKALU-FQEVSTJZSA-N
MW489.54 g/mol
LogP3.69
Rot. Bonds8

About 1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea

1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea (PubChem CID 10254969) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea
PubChem CID10254969
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Name1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea
SMILESCOc1cc(NC(=O)Nc2cccc(C/N=C(\NC#N)NC[C@@H]3CCCO3)c2)ccc1-c1cnco1
InChIInChI=1S/C25H27N7O4/c1-34-22-11-19(7-8-21(22)23-14-27-16-36-23)32-25(33)31-18-5-2-4-17(10-18)12-28-24(30-15-26)29-13-20-6-3-9-35-20/h2,4-5,7-8,10-11,14,16,20H,3,6,9,12-13H2,1H3,(H2,28,29,30)(H2,31,32,33)/t20-/m0/s1
InChIKeyGPALSZPBAYKALU-FQEVSTJZSA-N
XLogP3.69
TPSA145.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.69
H-Bond Donors ≤ 54
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea with MolForge

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Related Compounds

2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine
CID 10110409
cyclopentyl N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;morpholine
CID 142907089
N-(1,3-dioxolan-2-ylmethyl)-N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766594
2-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-N-(oxolan-2-ylmethyl)-6-phenyl-1,3,5-triazine-2,4-diamine
CID 22459705
oxolan-3-yl N-[[3-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]phenyl]methyl]carbamate
CID 22058490
1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine
CID 10221929
methane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate
CID 157293080
oxolan-3-yl N-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]benzoyl]carbamate
CID 155661853
[1-cyano-3-[ethyl(methyl)amino]propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 71063366
N-cyclobutyl-N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766949
1-carbamoyloxybutan-2-yl N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 18343102
[(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] acetate
CID 10074535

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea?
The IUPAC name of 1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea (CID 10254969) is 1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea is COc1cc(NC(=O)Nc2cccc(C/N=C(\NC#N)NC[C@@H]3CCCO3)c2)ccc1-c1cnco1.
What is the InChIKey of 1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea?
The InChIKey is GPALSZPBAYKALU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-34-22-11-19(7-8-21(22)23-14-27-16-36-23)32-25(33)31-18-5-2-4-17(10-18)12-28-24(30-15-26)29-13-20-6-3-9-35-20/h2,4-5,7-8,10-11,14,16,20H,3,6,9,12-13H2,1H3,(H2,28,29,30)(H2,31,32,33)/t20-/m0/s1.
What are the key properties of 1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea?
1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea has a molecular weight of 489.54 g/mol, XLogP of 3.69, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(cyanoamino)-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]methyl]phenyl]-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]urea is sourced from PubChem (CID 10254969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).